CID 109006

60732-52-7

Structural Information

Molecular Formula
C22H22N4O7
SMILES
C1=CC(=CC(=C1)NC(=O)OCCOCCOC(=O)NC2=CC=CC(=C2)CN=C=O)CN=C=O
InChI
InChI=1S/C22H22N4O7/c27-15-23-13-17-3-1-5-19(11-17)25-21(29)32-9-7-31-8-10-33-22(30)26-20-6-2-4-18(12-20)14-24-16-28/h1-6,11-12H,7-10,13-14H2,(H,25,29)(H,26,30)
InChIKey
GXMMZTHFSJKQLE-UHFFFAOYSA-N
Compound name
2-[2-[[3-(isocyanatomethyl)phenyl]carbamoyloxy]ethoxy]ethyl N-[3-(isocyanatomethyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

454.14883 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.15611 202.7
[M+Na]+ 477.13805 205.1
[M-H]- 453.14155 210.9
[M+NH4]+ 472.18265 210.4
[M+K]+ 493.11199 203.8
[M+H-H2O]+ 437.14609 190.8
[M+HCOO]- 499.14703 231.7
[M+CH3COO]- 513.16268 241.8
[M+Na-2H]- 475.12350 206.4
[M]+ 454.14828 209.8
[M]- 454.14938 209.8
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