CID 106580

68092-73-9

Structural Information

Molecular Formula
C20H18N4O6
SMILES
C1=CC(=CC(=C1)NC(=O)OCCOC(=O)NC2=CC=CC(=C2)CN=C=O)CN=C=O
InChI
InChI=1S/C20H18N4O6/c25-13-21-11-15-3-1-5-17(9-15)23-19(27)29-7-8-30-20(28)24-18-6-2-4-16(10-18)12-22-14-26/h1-6,9-10H,7-8,11-12H2,(H,23,27)(H,24,28)
InChIKey
XFIRHQKNSMDAHH-UHFFFAOYSA-N
Compound name
2-[[3-(isocyanatomethyl)phenyl]carbamoyloxy]ethyl N-[3-(isocyanatomethyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

410.12262 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12990 192.6
[M+Na]+ 433.11184 196.1
[M-H]- 409.11534 201.2
[M+NH4]+ 428.15644 202.3
[M+K]+ 449.08578 194.4
[M+H-H2O]+ 393.11988 181.4
[M+HCOO]- 455.12082 222.1
[M+CH3COO]- 469.13647 233.7
[M+Na-2H]- 431.09729 196.9
[M]+ 410.12207 197.6
[M]- 410.12317 197.6
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