CID 5289916

Chembl236614

Structural Information

Molecular Formula
C21H12ClN3O3
SMILES
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/C#N
InChI
InChI=1S/C21H12ClN3O3/c22-16-7-5-12(10-15(16)21(26)27)19-8-6-14(28-19)9-13(11-23)20-24-17-3-1-2-4-18(17)25-20/h1-10H,(H,24,25)(H,26,27)/b13-9+
InChIKey
YEVARUSXZLMOCC-UKTHLTGXSA-N
Compound name
5-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

389.05673 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.06401 197.3
[M+Na]+ 412.04595 209.6
[M-H]- 388.04945 201.7
[M+NH4]+ 407.09055 206.7
[M+K]+ 428.01989 199.5
[M+H-H2O]+ 372.05399 182.0
[M+HCOO]- 434.05493 207.6
[M+CH3COO]- 448.07058 205.1
[M+Na-2H]- 410.03140 195.1
[M]+ 389.05618 195.2
[M]- 389.05728 195.2
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

patents stripe