CID 500930

Chembl302898

Structural Information

Molecular Formula
C18H11IN4O2
SMILES
C1=CC=NC(=C1)C2=NC3=C(N2)C(=O)C(=CC3=O)NC4=CC=C(C=C4)I
InChI
InChI=1S/C18H11IN4O2/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
LLASGVDFXCKODS-UHFFFAOYSA-N
Compound name
6-(4-iodoanilino)-2-pyridin-2-yl-1H-benzimidazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

441.99268 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.99996 179.2
[M+Na]+ 464.98190 181.6
[M-H]- 440.98540 177.9
[M+NH4]+ 460.02650 185.7
[M+K]+ 480.95584 180.1
[M+H-H2O]+ 424.98994 165.3
[M+HCOO]- 486.99088 193.5
[M+CH3COO]- 501.00653 185.2
[M+Na-2H]- 462.96735 172.0
[M]+ 441.99213 174.9
[M]- 441.99323 174.9
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.