CID 103207

65105-00-2

Structural Information

Molecular Formula
C22H22N4O6
SMILES
CC(CCOC(=O)NC1=CC=CC(=C1)CN=C=O)OC(=O)NC2=CC=CC(=C2)CN=C=O
InChI
InChI=1S/C22H22N4O6/c1-16(32-22(30)26-20-7-3-5-18(11-20)13-24-15-28)8-9-31-21(29)25-19-6-2-4-17(10-19)12-23-14-27/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,25,29)(H,26,30)
InChIKey
MBABXWXSNOGEQB-UHFFFAOYSA-N
Compound name
3-[[3-(isocyanatomethyl)phenyl]carbamoyloxy]butyl N-[3-(isocyanatomethyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 202.3
[M+Na]+ 461.14315 204.6
[M-H]- 437.14665 210.6
[M+NH4]+ 456.18775 210.7
[M+K]+ 477.11709 203.2
[M+H-H2O]+ 421.15119 190.9
[M+HCOO]- 483.15213 230.1
[M+CH3COO]- 497.16778 240.5
[M+Na-2H]- 459.12860 204.4
[M]+ 438.15338 207.4
[M]- 438.15448 207.4
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