CID 500928

Chembl292491

Structural Information

Molecular Formula
C18H11ClN4O2
SMILES
C1=CC=NC(=C1)C2=NC3=C(N2)C(=O)C(=CC3=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H11ClN4O2/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
NKDGHXOYQBDBQA-UHFFFAOYSA-N
Compound name
6-(4-chloroanilino)-2-pyridin-2-yl-1H-benzimidazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

350.05707 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.06435 180.1
[M+Na]+ 373.04629 190.8
[M-H]- 349.04979 186.3
[M+NH4]+ 368.09089 191.5
[M+K]+ 389.02023 182.2
[M+H-H2O]+ 333.05433 169.9
[M+HCOO]- 395.05527 194.9
[M+CH3COO]- 409.07092 190.3
[M+Na-2H]- 371.03174 183.5
[M]+ 350.05652 180.7
[M]- 350.05762 180.7
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.