CID 4415058

1,1-dibenzyl-3-(3-nitrophenyl)urea

Structural Information

Molecular Formula
C21H19N3O3
SMILES
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H19N3O3/c25-21(22-19-12-7-13-20(14-19)24(26)27)23(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-14H,15-16H2,(H,22,25)
InChIKey
TTXHUJLSUGTFBS-UHFFFAOYSA-N
Compound name
1,1-dibenzyl-3-(3-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

361.14264 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14992 184.3
[M+Na]+ 384.13186 186.1
[M-H]- 360.13536 194.1
[M+NH4]+ 379.17646 194.4
[M+K]+ 400.10580 178.4
[M+H-H2O]+ 344.13990 177.9
[M+HCOO]- 406.14084 210.1
[M+CH3COO]- 420.15649 215.3
[M+Na-2H]- 382.11731 190.4
[M]+ 361.14209 181.8
[M]- 361.14319 181.8
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

No patent data available for this compound.