CID 500929

Chembl291880

Structural Information

Molecular Formula
C18H11BrN4O2
SMILES
C1=CC=NC(=C1)C2=NC3=C(N2)C(=O)C(=CC3=O)NC4=CC=C(C=C4)Br
InChI
InChI=1S/C18H11BrN4O2/c19-10-4-6-11(7-5-10)21-13-9-14(24)15-16(17(13)25)23-18(22-15)12-3-1-2-8-20-12/h1-9,21H,(H,22,23)
InChIKey
SYESMHCIZZQPTO-UHFFFAOYSA-N
Compound name
6-(4-bromoanilino)-2-pyridin-2-yl-1H-benzimidazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

394.00653 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.01381 181.9
[M+Na]+ 416.99575 193.7
[M-H]- 392.99925 190.5
[M+NH4]+ 412.04035 194.6
[M+K]+ 432.96969 179.7
[M+H-H2O]+ 377.00379 178.6
[M+HCOO]- 439.00473 199.2
[M+CH3COO]- 453.02038 193.6
[M+Na-2H]- 414.98120 186.7
[M]+ 394.00598 198.9
[M]- 394.00708 198.9
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.