CID 5338089

N-(1-((3,4-dimethylanilino)carbonyl)-2-(3-nitrophenyl)vinyl)-4-methylbenzamide

Structural Information

Molecular Formula
C25H23N3O4
SMILES
CC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC(=CC=C2)[N+](=O)[O-])/C(=O)NC3=CC(=C(C=C3)C)C
InChI
InChI=1S/C25H23N3O4/c1-16-7-10-20(11-8-16)24(29)27-23(15-19-5-4-6-22(14-19)28(31)32)25(30)26-21-12-9-17(2)18(3)13-21/h4-15H,1-3H3,(H,26,30)(H,27,29)/b23-15-
InChIKey
XCUCXXGMZJVQHJ-HAHDFKILSA-N
Compound name
N-[(Z)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.16885 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.17613 204.0
[M+Na]+ 452.15807 206.3
[M-H]- 428.16157 213.1
[M+NH4]+ 447.20267 211.2
[M+K]+ 468.13201 197.6
[M+H-H2O]+ 412.16611 197.8
[M+HCOO]- 474.16705 226.4
[M+CH3COO]- 488.18270 228.7
[M+Na-2H]- 450.14352 204.8
[M]+ 429.16830 201.5
[M]- 429.16940 201.5
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.