Metabolite Phosphoramide Mustard

Name

Phosphoramide Mustard

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4K9ULD24RM

CAS number

Not Available

Weight

Average: 221.022
Monoisotopic: 219.993519532

Chemical Formula

C₄H₁₁Cl₂N₂O₂P

InChI Key

RJXQSIKBGKVNRT-UHFFFAOYSA-N

InChI

InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)

IUPAC Name

amino[bis(2-chloroethyl)amino]phosphinic acid

SMILES

NP(O)(=O)N(CCCl)CCCl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004l-9800000000-9972fd7a6e0c1422d231
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-6bb96ffbeeaf69bb300e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-017i-5970000000-77168cfab3ab15cc42d9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0btc-5900000000-9110ecd0ae7b6c18e6c2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-9220000000-3155b68b8452fdd48894
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-5900000000-cf24d700aa01d3461dd2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-50ad0a8dbd7d9734497b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	133.1721194	predicted	DarkChem Lite v0.1.0
[M-H]-	130.40318	predicted	DeepCCS 1.0 (2019)
[M+H]+	133.9966194	predicted	DarkChem Lite v0.1.0
[M+H]+	133.32849	predicted	DeepCCS 1.0 (2019)
[M+Na]+	133.2227194	predicted	DarkChem Lite v0.1.0
[M+Na]+	142.16719	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties