CID 44435503

Chembl391892

Structural Information

Molecular Formula
C21H12FN3O3
SMILES
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=CC=C(O3)C4=C(C=C(C=C4)F)C(=O)O)/C#N
InChI
InChI=1S/C21H12FN3O3/c22-13-5-7-15(16(10-13)21(26)27)19-8-6-14(28-19)9-12(11-23)20-24-17-3-1-2-4-18(17)25-20/h1-10H,(H,24,25)(H,26,27)/b12-9+
InChIKey
KKIWMIZAWGYINJ-FMIVXFBMSA-N
Compound name
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-5-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.08627 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.09355 190.8
[M+Na]+ 396.07549 202.1
[M-H]- 372.07899 194.1
[M+NH4]+ 391.12009 199.8
[M+K]+ 412.04943 193.2
[M+H-H2O]+ 356.08353 174.4
[M+HCOO]- 418.08447 204.3
[M+CH3COO]- 432.10012 198.5
[M+Na-2H]- 394.06094 188.7
[M]+ 373.08572 185.7
[M]- 373.08682 185.7
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.