CID 109518

Carbamic acid, (3-isocyanatomethylphenyl)-, [[(diethoxyphosphinyl)methyl]imino]di-2,1-ethanediyl ester

Structural Information

Molecular Formula
C27H34N5O9P
SMILES
CCOP(=O)(CN(CCOC(=O)NC1=CC=CC(=C1)CN=C=O)CCOC(=O)NC2=CC=CC(=C2)CN=C=O)OCC
InChI
InChI=1S/C27H34N5O9P/c1-3-40-42(37,41-4-2)21-32(11-13-38-26(35)30-24-9-5-7-22(15-24)17-28-19-33)12-14-39-27(36)31-25-10-6-8-23(16-25)18-29-20-34/h5-10,15-16H,3-4,11-14,17-18,21H2,1-2H3,(H,30,35)(H,31,36)
InChIKey
RRVAANXPJRHAHV-UHFFFAOYSA-N
Compound name
2-[diethoxyphosphorylmethyl-[2-[[3-(isocyanatomethyl)phenyl]carbamoyloxy]ethyl]amino]ethyl N-[3-(isocyanatomethyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.2094 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.21668 234.4
[M+Na]+ 626.19862 252.5
[M-H]- 602.20212 246.2
[M+NH4]+ 621.24322 247.1
[M+K]+ 642.17256 234.5
[M+H-H2O]+ 586.20666 219.1
[M+HCOO]- 648.20760 251.8
[M+CH3COO]- 662.22325 275.0
[M+Na-2H]- 624.18407 235.0
[M]+ 603.20885 225.9
[M]- 603.20995 225.9
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.