CID 13770948

97139-36-1

Structural Information

Molecular Formula
C14H20Cl2N5O6P
SMILES
C1COP(=O)(NC1N(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])O)N(CCCl)CCCl
InChI
InChI=1S/C14H20Cl2N5O6P/c15-6-8-19(9-7-16)28(26)18-13(5-10-27-28)20(23)14(22)17-11-1-3-12(4-2-11)21(24)25/h1-4,13,23H,5-10H2,(H,17,22)(H,18,26)
InChIKey
IUODTNOTPYKXQK-UHFFFAOYSA-N
Compound name
1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

455.05283 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.06011 190.0
[M+Na]+ 478.04205 190.9
[M-H]- 454.04555 193.4
[M+NH4]+ 473.08665 197.3
[M+K]+ 494.01599 186.3
[M+H-H2O]+ 438.05009 186.0
[M+HCOO]- 500.05103 205.8
[M+CH3COO]- 514.06668 226.3
[M+Na-2H]- 476.02750 193.1
[M]+ 455.05228 190.7
[M]- 455.05338 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe