CID 5874136

Chembl236793

Structural Information

Molecular Formula
C20H12ClN3O
SMILES
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=CC=C(O3)C4=CC=C(C=C4)Cl)/C#N
InChI
InChI=1S/C20H12ClN3O/c21-15-7-5-13(6-8-15)19-10-9-16(25-19)11-14(12-22)20-23-17-3-1-2-4-18(17)24-20/h1-11H,(H,23,24)/b14-11+
InChIKey
BHPZNJKWRWTIJX-SDNWHVSQSA-N
Compound name
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.0669 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.07418 186.9
[M+Na]+ 368.05612 199.9
[M-H]- 344.05962 191.9
[M+NH4]+ 363.10072 198.6
[M+K]+ 384.03006 189.0
[M+H-H2O]+ 328.06416 171.0
[M+HCOO]- 390.06510 199.2
[M+CH3COO]- 404.08075 195.8
[M+Na-2H]- 366.04157 186.9
[M]+ 345.06635 184.3
[M]- 345.06745 184.3
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.