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]+ 325.12953 172.2
[M+Na]+ 347.11147 178.7
[M-H]- 323.11497 176.6
[M+NH4]+ 342.15607 184.3
[M+K]+ 363.08541 169.2
[M+H-H2O]+ 307.11951 167.5
[M+HCOO]- 369.12045 194.7
[M+CH3COO]- 383.13610 202.1
[M+Na-2H]- 345.09692 179.1
[M]+ 324.12170 171.4
[M]- 324.12280 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.