CID 3108369

Tcmdc-123637

Structural Information

Molecular Formula
C20H14N4O3
SMILES
C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H14N4O3/c25-20(14-4-3-5-16(12-14)24(26)27)21-15-10-8-13(9-11-15)19-22-17-6-1-2-7-18(17)23-19/h1-12H,(H,21,25)(H,22,23)
InChIKey
UMWNCZUJTHKQRP-UHFFFAOYSA-N
Compound name
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

358.1066 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11388 178.9
[M+Na]+ 381.09582 184.8
[M-H]- 357.09932 186.4
[M+NH4]+ 376.14042 188.7
[M+K]+ 397.06976 174.3
[M+H-H2O]+ 341.10386 172.8
[M+HCOO]- 403.10480 201.3
[M+CH3COO]- 417.12045 207.4
[M+Na-2H]- 379.08127 186.6
[M]+ 358.10605 176.4
[M]- 358.10715 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

No patent data available for this compound.