CID 3067552

81733-40-6

Structural Information

Molecular Formula
C15H22Cl2N3O5P
SMILES
C1COP(=O)(NC1ONC(=O)OCC2=CC=CC=C2)N(CCCl)CCCl
InChI
InChI=1S/C15H22Cl2N3O5P/c16-7-9-20(10-8-17)26(22)19-14(6-11-24-26)25-18-15(21)23-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,21)(H,19,22)
InChIKey
VSRYQXBRBFYQLV-UHFFFAOYSA-N
Compound name
benzyl N-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

425.0674 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.07468 188.4
[M+Na]+ 448.05662 191.8
[M-H]- 424.06012 191.6
[M+NH4]+ 443.10122 198.4
[M+K]+ 464.03056 189.6
[M+H-H2O]+ 408.06466 178.9
[M+HCOO]- 470.06560 203.1
[M+CH3COO]- 484.08125 223.5
[M+Na-2H]- 446.04207 189.1
[M]+ 425.06685 193.0
[M]- 425.06795 193.0
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