CID 500938

Chembl406818

Structural Information

Molecular Formula
C19H13ClN4O2
SMILES
CC1=CC=C(C=C1)NC2=C(C(=O)C3=C(C2=O)N=C(N3)C4=CC=CC=N4)Cl
InChI
InChI=1S/C19H13ClN4O2/c1-10-5-7-11(8-6-10)22-14-13(20)17(25)15-16(18(14)26)24-19(23-15)12-4-2-3-9-21-12/h2-9,22H,1H3,(H,23,24)
InChIKey
YFJACAXTTGWVLF-UHFFFAOYSA-N
Compound name
6-chloro-5-(4-methylanilino)-2-pyridin-2-yl-1H-benzimidazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

364.0727 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07998 185.6
[M+Na]+ 387.06192 196.7
[M-H]- 363.06542 192.0
[M+NH4]+ 382.10652 196.7
[M+K]+ 403.03586 187.9
[M+H-H2O]+ 347.06996 175.4
[M+HCOO]- 409.07090 200.1
[M+CH3COO]- 423.08655 195.6
[M+Na-2H]- 385.04737 187.7
[M]+ 364.07215 187.0
[M]- 364.07325 187.0
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.