CID 13770913

97139-73-6

Structural Information

Molecular Formula
C18H23Cl2N4O4P
SMILES
C1COP(=O)(NC1N(C(=O)NC2=CC=CC3=CC=CC=C32)O)N(CCCl)CCCl
InChI
InChI=1S/C18H23Cl2N4O4P/c19-9-11-23(12-10-20)29(27)22-17(8-13-28-29)24(26)18(25)21-16-7-3-5-14-4-1-2-6-15(14)16/h1-7,17,26H,8-13H2,(H,21,25)(H,22,27)
InChIKey
IUWJRVHDDJHGLY-UHFFFAOYSA-N
Compound name
1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]-1-hydroxy-3-naphthalen-1-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.0834 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.09068 197.8
[M+Na]+ 483.07262 201.1
[M-H]- 459.07612 201.8
[M+NH4]+ 478.11722 207.0
[M+K]+ 499.04656 198.4
[M+H-H2O]+ 443.08066 188.0
[M+HCOO]- 505.08160 211.0
[M+CH3COO]- 519.09725 235.3
[M+Na-2H]- 481.05807 198.5
[M]+ 460.08285 200.2
[M]- 460.08395 200.2
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.