CID 51867

Dibenzyl toluene-2,4-dicarbamate

Structural Information

Molecular Formula
C23H22N2O4
SMILES
CC1=C(C=C(C=C1)NC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C23H22N2O4/c1-17-12-13-20(24-22(26)28-15-18-8-4-2-5-9-18)14-21(17)25-23(27)29-16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,24,26)(H,25,27)
InChIKey
NDUFUIYGHTVNKQ-UHFFFAOYSA-N
Compound name
benzyl N-[2-methyl-5-(phenylmethoxycarbonylamino)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

390.15796 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16524 193.8
[M+Na]+ 413.14718 197.4
[M-H]- 389.15068 202.8
[M+NH4]+ 408.19178 203.5
[M+K]+ 429.12112 193.6
[M+H-H2O]+ 373.15522 183.0
[M+HCOO]- 435.15616 217.5
[M+CH3COO]- 449.17181 223.2
[M+Na-2H]- 411.13263 196.7
[M]+ 390.15741 195.2
[M]- 390.15851 195.2
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