CID 5768829

Schembl6721420

Structural Information

Molecular Formula
C21H12ClN3O3
SMILES
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=CC=C(O3)C4=C(C=CC(=C4)Cl)C(=O)O)/C#N
InChI
InChI=1S/C21H12ClN3O3/c22-13-5-7-15(21(26)27)16(10-13)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
MSJLKHFYVSOROP-FMIVXFBMSA-N
Compound name
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

389.05673 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.06401 197.3
[M+Na]+ 412.04595 209.6
[M-H]- 388.04945 201.7
[M+NH4]+ 407.09055 206.7
[M+K]+ 428.01989 199.5
[M+H-H2O]+ 372.05399 182.0
[M+HCOO]- 434.05493 207.6
[M+CH3COO]- 448.07058 205.1
[M+Na-2H]- 410.03140 195.1
[M]+ 389.05618 195.2
[M]- 389.05728 195.2
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

patents stripe