CID 707837

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

Structural Information

Molecular Formula
C16H13ClN4O3
SMILES
C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H13ClN4O3/c17-11-6-5-10(9-14(11)21(23)24)16(22)18-8-7-15-19-12-3-1-2-4-13(12)20-15/h1-6,9H,7-8H2,(H,18,22)(H,19,20)
InChIKey
GYWDNVCGQOXZBI-UHFFFAOYSA-N
Compound name
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2
Patents

344.06763 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.07491 175.4
[M+Na]+ 367.05685 182.7
[M-H]- 343.06035 179.4
[M+NH4]+ 362.10145 187.4
[M+K]+ 383.03079 172.2
[M+H-H2O]+ 327.06489 171.3
[M+HCOO]- 389.06583 193.4
[M+CH3COO]- 403.08148 202.7
[M+Na-2H]- 365.04230 182.0
[M]+ 344.06708 176.4
[M]- 344.06818 176.4
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