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

10
Patents

390.15796 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.165236 193.8
[M+Na]+ 413.147178 197.4
[M-H]- 389.150684 202.8
[M+NH4]+ 408.191783 203.5
[M+K]+ 429.121118 193.6
[M+H-H2O]+ 373.155220 183.0
[M+HCOO]- 435.156161 217.5
[M+CH3COO]- 449.171811 223.2
[M+Na-2H]- 411.132626 196.7
[M]+ 390.15741142 195.2
[M]- 390.15850858 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