Metabolite 4-Ketoifosfamide

Name

4-Ketoifosfamide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

PQS241MB7I

CAS number

Not Available

Weight

Average: 275.069
Monoisotopic: 274.004084218

Chemical Formula

C₇H₁₃Cl₂N₂O₃P

InChI Key

PEZLCTIXHCOEOG-UHFFFAOYSA-N

InChI

InChI=1S/C7H13Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h1-6H2,(H,10,13)

IUPAC Name

3-(2-chloroethyl)-2-[(2-chloroethyl)amino]-1,3,2lambda5-oxazaphosphinane-2,4-dione

SMILES

ClCCNP1(=O)OCCC(=O)N1CCCl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03g1-4890000000-70b09f3838e2ec71629d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0190000000-9a90ed19fdd46692d97f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-d5677a5f7f502376c231
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fs-1690000000-122670c1019b0d16205c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006y-1940000000-c37248f612da5ef89086
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9870000000-c2a590e625ed95c94006
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-5910000000-1869ece18dabd03a57aa

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	148.2049578	predicted	DarkChem Lite v0.1.0
[M-H]-	143.96184	predicted	DeepCCS 1.0 (2019)
[M+H]+	149.0235578	predicted	DarkChem Lite v0.1.0
[M+H]+	146.31984	predicted	DeepCCS 1.0 (2019)
[M+Na]+	148.5524578	predicted	DarkChem Lite v0.1.0
[M+Na]+	154.01753	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties