CID 103209

Carbamic acid, (3-isocyanatomethylphenyl)-, 1,4-butanediyl ester

Structural Information

Molecular Formula
C22H22N4O6
SMILES
C1=CC(=CC(=C1)NC(=O)OCCCCOC(=O)NC2=CC=CC(=C2)CN=C=O)CN=C=O
InChI
InChI=1S/C22H22N4O6/c27-15-23-13-17-5-3-7-19(11-17)25-21(29)31-9-1-2-10-32-22(30)26-20-8-4-6-18(12-20)14-24-16-28/h3-8,11-12H,1-2,9-10,13-14H2,(H,25,29)(H,26,30)
InChIKey
XHTDSKSTMYPBEX-UHFFFAOYSA-N
Compound name
4-[[3-(isocyanatomethyl)phenyl]carbamoyloxy]butyl N-[3-(isocyanatomethyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.15393 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.161206 201.2
[M+Na]+ 461.143148 203.9
[M-H]- 437.146654 209.5
[M+NH4]+ 456.187753 209.8
[M+K]+ 477.117088 201.8
[M+H-H2O]+ 421.151190 189.6
[M+HCOO]- 483.152131 230.1
[M+CH3COO]- 497.167781 239.6
[M+Na-2H]- 459.128596 204.6
[M]+ 438.15338142 207.0
[M]- 438.15447858 207.0
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

No patent data available for this compound.