Metabolite 3-Dechloroethylifosfamide

Name

3-Dechloroethylifosfamide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

C6Q3UC3WP5

CAS number

Not Available

Weight

Average: 198.588
Monoisotopic: 198.032491857

Chemical Formula

C₅H₁₂ClN₂O₂P

InChI Key

DZKGMGPLDJOVCX-UHFFFAOYSA-N

InChI

InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9)

IUPAC Name

2-[(2-chloroethyl)amino]-1,3,2lambda5-oxazaphosphinan-2-one

SMILES

ClCCNP1(=O)NCCCO1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00di-3900000000-392658bd8725e8f4d2b7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-2900000000-2a2163d545fb6a9d494b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-1b619cc7cdd1824f74f0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9200000000-9e4899ff2c17fe9b6fad
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-c4b15da1a691fc21d7ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9100000000-027ea04ea6dd1366cd31
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-9600000000-db3a21bbcd3e0ac7a8a4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	135.307347	predicted	DarkChem Lite v0.1.0
[M-H]-	134.334747	predicted	DarkChem Lite v0.1.0
[M-H]-	135.307347	predicted	DarkChem Lite v0.1.0
[M-H]-	134.334747	predicted	DarkChem Lite v0.1.0
[M-H]-	135.80122	predicted	DeepCCS 1.0 (2019)
[M-H]-	135.80122	predicted	DeepCCS 1.0 (2019)
[M+H]+	136.330547	predicted	DarkChem Lite v0.1.0
[M+H]+	135.003547	predicted	DarkChem Lite v0.1.0
[M+H]+	136.330547	predicted	DarkChem Lite v0.1.0
[M+H]+	135.003547	predicted	DarkChem Lite v0.1.0
[M+H]+	138.83783	predicted	DeepCCS 1.0 (2019)
[M+H]+	138.83783	predicted	DeepCCS 1.0 (2019)
[M+Na]+	135.682247	predicted	DarkChem Lite v0.1.0
[M+Na]+	134.646447	predicted	DarkChem Lite v0.1.0
[M+Na]+	135.682247	predicted	DarkChem Lite v0.1.0
[M+Na]+	134.646447	predicted	DarkChem Lite v0.1.0
[M+Na]+	147.77412	predicted	DeepCCS 1.0 (2019)
[M+Na]+	147.77412	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties