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]+ 439.16121 201.2
[M+Na]+ 461.14315 203.9
[M-H]- 437.14665 209.5
[M+NH4]+ 456.18775 209.8
[M+K]+ 477.11709 201.8
[M+H-H2O]+ 421.15119 189.6
[M+HCOO]- 483.15213 230.1
[M+CH3COO]- 497.16778 239.6
[M+Na-2H]- 459.12860 204.6
[M]+ 438.15338 207.0
[M]- 438.15448 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.