CID 5722593

Chembl391867

Structural Information

Molecular Formula
C21H13N3O4
SMILES
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)C(=O)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)12-5-7-15(21(26)27)18(25)10-12/h1-10,25H,(H,23,24)(H,26,27)/b13-9+
InChIKey
ODZYDRYHXLUHFV-UKTHLTGXSA-N
Compound name
4-[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

4
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.