CID 5766629

Chembl392938

Structural Information

Molecular Formula
C22H14ClN3O3
SMILES
CC1=CC2=C(C=C1)N=C(N2)/C(=C/C3=CC=C(O3)C4=C(C=C(C=C4)Cl)C(=O)O)/C#N
InChI
InChI=1S/C22H14ClN3O3/c1-12-2-6-18-19(8-12)26-21(25-18)13(11-24)9-15-4-7-20(29-15)16-5-3-14(23)10-17(16)22(27)28/h2-10H,1H3,(H,25,26)(H,27,28)/b13-9+
InChIKey
QBTKXNWEZUWNJA-UKTHLTGXSA-N
Compound name
5-chloro-2-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.07236 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.07964 201.8
[M+Na]+ 426.06158 214.3
[M-H]- 402.06508 206.4
[M+NH4]+ 421.10618 210.9
[M+K]+ 442.03552 204.2
[M+H-H2O]+ 386.06962 186.6
[M+HCOO]- 448.07056 211.7
[M+CH3COO]- 462.08621 209.4
[M+Na-2H]- 424.04703 198.4
[M]+ 403.07181 200.3
[M]- 403.07291 200.3
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.