CID 500931

Chembl61759

Structural Information

Molecular Formula
C19H14N4O2
SMILES
CC1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)NC(=N3)C4=CC=CC=N4
InChI
InChI=1S/C19H14N4O2/c1-11-5-7-12(8-6-11)21-14-10-15(24)16-17(18(14)25)23-19(22-16)13-4-2-3-9-20-13/h2-10,21H,1H3,(H,22,23)
InChIKey
VVUSLHQCSNHSHJ-UHFFFAOYSA-N
Compound name
6-(4-methylanilino)-2-pyridin-2-yl-1H-benzimidazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.11166 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11894 177.7
[M+Na]+ 353.10088 187.2
[M-H]- 329.10438 184.0
[M+NH4]+ 348.14548 189.0
[M+K]+ 369.07482 179.6
[M+H-H2O]+ 313.10892 167.1
[M+HCOO]- 375.10986 196.9
[M+CH3COO]- 389.12551 187.9
[M+Na-2H]- 351.08633 181.1
[M]+ 330.11111 176.4
[M]- 330.11221 176.4
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.