CID 135536616

Chembl236792

Structural Information

Molecular Formula
C21H13N3O4
SMILES
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)O)C(=O)O)/C#N
InChI
InChI=1S/C21H13N3O4/c22-11-13(20-23-16-3-1-2-4-17(16)24-20)9-14-6-8-19(28-14)12-5-7-18(25)15(10-12)21(26)27/h1-10,25H,(H,23,24)(H,26,27)/b13-9+
InChIKey
AZTYNVOELCSUBB-UKTHLTGXSA-N
Compound name
5-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

371.0906 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.09788 193.0
[M+Na]+ 394.07982 203.5
[M-H]- 370.08332 196.4
[M+NH4]+ 389.12442 201.4
[M+K]+ 410.05376 195.2
[M+H-H2O]+ 354.08786 177.6
[M+HCOO]- 416.08880 206.1
[M+CH3COO]- 430.10445 200.4
[M+Na-2H]- 392.06527 191.0
[M]+ 371.09005 188.4
[M]- 371.09115 188.4
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

patents stripe