CID 96356

Phosphoramide mustard

Structural Information

Molecular Formula
C4H11Cl2N2O2P
SMILES
C(CCl)N(CCCl)P(=O)(N)O
InChI
InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)
InChIKey
RJXQSIKBGKVNRT-UHFFFAOYSA-N
Compound name
amino-[bis(2-chloroethyl)amino]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

123
References

1286
Patents

219.99352 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.00080 143.6
[M+Na]+ 242.98274 151.2
[M-H]- 218.98624 142.2
[M+NH4]+ 238.02734 163.1
[M+K]+ 258.95668 147.9
[M+H-H2O]+ 202.99078 138.7
[M+HCOO]- 264.99172 163.2
[M+CH3COO]- 279.00737 189.9
[M+Na-2H]- 240.96819 146.0
[M]+ 219.99297 146.9
[M]- 219.99407 146.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe