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]+ 362.149916 184.3
[M+Na]+ 384.131858 186.1
[M-H]- 360.135364 194.1
[M+NH4]+ 379.176463 194.4
[M+K]+ 400.105798 178.4
[M+H-H2O]+ 344.139900 177.9
[M+HCOO]- 406.140841 210.1
[M+CH3COO]- 420.156491 215.3
[M+Na-2H]- 382.117306 190.4
[M]+ 361.14209142 181.8
[M]- 361.14318858 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

literature stripe

Patent stripe

patents stripe