CID 13770909

97139-69-0

Structural Information

Molecular Formula
C16H25Cl2N4O4P
SMILES
C1COP(=O)(NC1N(C(=O)NCCC2=CC=CC=C2)O)N(CCCl)CCCl
InChI
InChI=1S/C16H25Cl2N4O4P/c17-8-11-21(12-9-18)27(25)20-15(7-13-26-27)22(24)16(23)19-10-6-14-4-2-1-3-5-14/h1-5,15,24H,6-13H2,(H,19,23)(H,20,25)
InChIKey
BEEOOFPUFNKRGJ-UHFFFAOYSA-N
Compound name
1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]-1-hydroxy-3-(2-phenylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.09906 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.10634 195.1
[M+Na]+ 461.08828 197.1
[M-H]- 437.09178 198.1
[M+NH4]+ 456.13288 204.2
[M+K]+ 477.06222 194.7
[M+H-H2O]+ 421.09632 185.7
[M+HCOO]- 483.09726 209.4
[M+CH3COO]- 497.11291 230.3
[M+Na-2H]- 459.07373 194.4
[M]+ 438.09851 197.5
[M]- 438.09961 197.5
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.