CID 5905738

Chembl236791

Structural Information

Molecular Formula
C22H15N3O3
SMILES
CC1=C(C=C(C=C1)C(=O)O)C2=CC=C(O2)/C=C(\C#N)/C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C22H15N3O3/c1-13-6-7-14(22(26)27)11-17(13)20-9-8-16(28-20)10-15(12-23)21-24-18-4-2-3-5-19(18)25-21/h2-11H,1H3,(H,24,25)(H,26,27)/b15-10+
InChIKey
KWGMJUKCWOTQKS-XNTDXEJSSA-N
Compound name
3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.11133 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.11861 194.2
[M+Na]+ 392.10055 205.1
[M-H]- 368.10405 198.5
[M+NH4]+ 387.14515 203.4
[M+K]+ 408.07449 196.3
[M+H-H2O]+ 352.10859 178.5
[M+HCOO]- 414.10953 208.2
[M+CH3COO]- 428.12518 201.9
[M+Na-2H]- 390.08600 191.9
[M]+ 369.11078 190.2
[M]- 369.11188 190.2
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

No patent data available for this compound.