Metabolite Dechloroethylifosfamide

Name

Dechloroethylifosfamide

Description

Not Available

Structure

Similar Structures

Synonyms

2-Dechloroethylifosfamide

UNII

IIB78D4DQA

CAS number

53459-55-5

Weight

Average: 198.588
Monoisotopic: 198.032491857

Chemical Formula

C₅H₁₂ClN₂O₂P

InChI Key

ROGLJLJCDSTWBN-UHFFFAOYSA-N

InChI

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

IUPAC Name

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

SMILES

NP1(=O)OCCCN1CCCl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03g1-5900000000-0197e550072c40b50073
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-14ec53831c6e3d6f1ee9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-5b768b5436690db5276a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-007k-2900000000-122af6a65c3f0adbb01f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0032-9400000000-c912c8ddce3072d7054e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9100000000-07145f8044d3d74f0dd7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-9000000000-8dcc70102ff8a4067bc7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	133.913347	predicted	DarkChem Lite v0.1.0
[M-H]-	130.13777	predicted	DeepCCS 1.0 (2019)
[M+H]+	134.892247	predicted	DarkChem Lite v0.1.0
[M+H]+	132.8307	predicted	DeepCCS 1.0 (2019)
[M+Na]+	133.849547	predicted	DarkChem Lite v0.1.0
[M+Na]+	141.22252	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties