CID 500948

Chembl410236

Structural Information

Molecular Formula
C19H13ClN4O3
SMILES
COC1=CC=C(C=C1)NC2=C(C(=O)C3=C(C2=O)N=C(N3)C4=CC=NC=C4)Cl
InChI
InChI=1S/C19H13ClN4O3/c1-27-12-4-2-11(3-5-12)22-14-13(20)17(25)15-16(18(14)26)24-19(23-15)10-6-8-21-9-7-10/h2-9,22H,1H3,(H,23,24)
InChIKey
VDCLTHUTSDCIGB-UHFFFAOYSA-N
Compound name
6-chloro-5-(4-methoxyanilino)-2-pyridin-4-yl-1H-benzimidazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

380.06763 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.07491 187.7
[M+Na]+ 403.05685 198.5
[M-H]- 379.06035 194.2
[M+NH4]+ 398.10145 198.1
[M+K]+ 419.03079 190.6
[M+H-H2O]+ 363.06489 177.4
[M+HCOO]- 425.06583 202.3
[M+CH3COO]- 439.08148 197.6
[M+Na-2H]- 401.04230 190.0
[M]+ 380.06708 190.5
[M]- 380.06818 190.5
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.