CID 13770911

97139-71-4

Structural Information

Molecular Formula
C21H27Cl2N4O4P
SMILES
C1COP(=O)(NC1N(C(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3)O)N(CCCl)CCCl
InChI
InChI=1S/C21H27Cl2N4O4P/c22-12-14-26(15-13-23)32(30)25-19(11-16-31-32)27(29)21(28)24-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20,29H,11-16H2,(H,24,28)(H,25,30)
InChIKey
JWFMEBPZQWMYEB-UHFFFAOYSA-N
Compound name
3-benzhydryl-1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]-1-hydroxyurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.1147 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.12198 209.6
[M+Na]+ 523.10392 210.3
[M-H]- 499.10742 215.3
[M+NH4]+ 518.14852 215.5
[M+K]+ 539.07786 207.7
[M+H-H2O]+ 483.11196 198.4
[M+HCOO]- 545.11290 222.5
[M+CH3COO]- 559.12855 241.7
[M+Na-2H]- 521.08937 207.7
[M]+ 500.11415 210.9
[M]- 500.11525 210.9
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

No patent data available for this compound.