CID 500940

Chembl416511

Structural Information

Molecular Formula
C20H15ClN4O3
SMILES
CCOC1=CC=C(C=C1)NC2=C(C(=O)C3=C(C2=O)N=C(N3)C4=CC=CC=N4)Cl
InChI
InChI=1S/C20H15ClN4O3/c1-2-28-12-8-6-11(7-9-12)23-15-14(21)18(26)16-17(19(15)27)25-20(24-16)13-5-3-4-10-22-13/h3-10,23H,2H2,1H3,(H,24,25)
InChIKey
VVVKHWMBXJLJLM-UHFFFAOYSA-N
Compound name
6-chloro-5-(4-ethoxyanilino)-2-pyridin-2-yl-1H-benzimidazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.08328 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.09056 192.1
[M+Na]+ 417.07250 202.3
[M-H]- 393.07600 198.3
[M+NH4]+ 412.11710 201.8
[M+K]+ 433.04644 194.2
[M+H-H2O]+ 377.08054 181.5
[M+HCOO]- 439.08148 206.3
[M+CH3COO]- 453.09713 201.5
[M+Na-2H]- 415.05795 193.9
[M]+ 394.08273 195.1
[M]- 394.08383 195.1
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.