CID 5721447

Chembl236615

Structural Information

Molecular Formula
C21H13N3O3
SMILES
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)/C#N
InChI
InChI=1S/C21H13N3O3/c22-12-15(20-23-17-3-1-2-4-18(17)24-20)11-16-9-10-19(27-16)13-5-7-14(8-6-13)21(25)26/h1-11H,(H,23,24)(H,25,26)/b15-11+
InChIKey
AHBIRSCEARQARK-RVDMUPIBSA-N
Compound name
4-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

3
Patents

355.0957 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.10298 189.6
[M+Na]+ 378.08492 200.3
[M-H]- 354.08842 193.8
[M+NH4]+ 373.12952 199.1
[M+K]+ 394.05886 191.5
[M+H-H2O]+ 338.09296 173.8
[M+HCOO]- 400.09390 204.0
[M+CH3COO]- 414.10955 197.5
[M+Na-2H]- 376.07037 188.5
[M]+ 355.09515 185.0
[M]- 355.09625 185.0
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

patents stripe