CID 500936

Chembl61215

Structural Information

Molecular Formula
C18H10BrClN4O2
SMILES
C1=CC=NC(=C1)C2=NC3=C(N2)C(=O)C(=C(C3=O)NC4=CC=C(C=C4)Br)Cl
InChI
InChI=1S/C18H10BrClN4O2/c19-9-4-6-10(7-5-9)22-13-12(20)16(25)14-15(17(13)26)24-18(23-14)11-3-1-2-8-21-11/h1-8,22H,(H,23,24)
InChIKey
BNOQSONTVTUXRH-UHFFFAOYSA-N
Compound name
5-(4-bromoanilino)-6-chloro-2-pyridin-2-yl-1H-benzimidazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

427.96756 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.97484 187.8
[M+Na]+ 450.95678 201.4
[M-H]- 426.96028 196.5
[M+NH4]+ 446.00138 200.4
[M+K]+ 466.93072 186.0
[M+H-H2O]+ 410.96482 184.8
[M+HCOO]- 472.96576 200.6
[M+CH3COO]- 486.98141 199.4
[M+Na-2H]- 448.94223 191.5
[M]+ 427.96701 207.3
[M]- 427.96811 207.3
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.