CID 104799

Fotemustine

Structural Information

Molecular Formula
C9H19ClN3O5P
SMILES
CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC
InChI
InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)
InChIKey
YAKWPXVTIGTRJH-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

404
References

69126
Patents

315.07507 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08235 167.2
[M+Na]+ 338.06429 172.2
[M-H]- 314.06779 169.1
[M+NH4]+ 333.10889 183.6
[M+K]+ 354.03823 173.3
[M+H-H2O]+ 298.07233 159.4
[M+HCOO]- 360.07327 194.2
[M+CH3COO]- 374.08892 215.8
[M+Na-2H]- 336.04974 168.7
[M]+ 315.07452 177.2
[M]- 315.07562 177.2
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