CID 719776

N-[2-(1h-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide

Structural Information

Molecular Formula
C17H16N4O3
SMILES
CC1=C(C=C(C=C1)C(=O)NCCC2=NC3=CC=CC=C3N2)[N+](=O)[O-]
InChI
InChI=1S/C17H16N4O3/c1-11-6-7-12(10-15(11)21(23)24)17(22)18-9-8-16-19-13-4-2-3-5-14(13)20-16/h2-7,10H,8-9H2,1H3,(H,18,22)(H,19,20)
InChIKey
JPRUSVVGPCANJQ-UHFFFAOYSA-N
Compound name
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

4
Patents

324.12225 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.129526 172.2
[M+Na]+ 347.111468 178.7
[M-H]- 323.114974 176.6
[M+NH4]+ 342.156073 184.3
[M+K]+ 363.085408 169.2
[M+H-H2O]+ 307.119510 167.5
[M+HCOO]- 369.120451 194.7
[M+CH3COO]- 383.136101 202.1
[M+Na-2H]- 345.096916 179.1
[M]+ 324.12170142 171.4
[M]- 324.12279858 171.4
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