CID 5274831

Chembl181521

Structural Information

Molecular Formula
C19H13BrN4O
SMILES
C1=CC(=CC(=C1)Br)NC(=O)C2=C3C(=CC=C2)NC(=N3)C4=CC=NC=C4
InChI
InChI=1S/C19H13BrN4O/c20-13-3-1-4-14(11-13)22-19(25)15-5-2-6-16-17(15)24-18(23-16)12-7-9-21-10-8-12/h1-11H,(H,22,25)(H,23,24)
InChIKey
FUMOQVHIKNTLMG-UHFFFAOYSA-N
Compound name
N-(3-bromophenyl)-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.02728 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.03456 181.8
[M+Na]+ 415.01650 193.1
[M-H]- 391.02000 190.4
[M+NH4]+ 410.06110 194.4
[M+K]+ 430.99044 179.0
[M+H-H2O]+ 375.02454 178.5
[M+HCOO]- 437.02548 200.2
[M+CH3COO]- 451.04113 193.5
[M+Na-2H]- 413.00195 188.4
[M]+ 392.02673 199.7
[M]- 392.02783 199.7
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.