CID 5721436

2-(1h-benzimidazol-2-yl)-3-(5-{4-nitrophenyl}-2-furyl)acrylonitrile

Structural Information

Molecular Formula
C20H12N4O3
SMILES
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])/C#N
InChI
InChI=1S/C20H12N4O3/c21-12-14(20-22-17-3-1-2-4-18(17)23-20)11-16-9-10-19(27-16)13-5-7-15(8-6-13)24(25)26/h1-11H,(H,22,23)/b14-11+
InChIKey
PNEMQWVSHGONJA-SDNWHVSQSA-N
Compound name
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.09094 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.09822 192.0
[M+Na]+ 379.08016 201.1
[M-H]- 355.08366 197.0
[M+NH4]+ 374.12476 200.9
[M+K]+ 395.05410 189.1
[M+H-H2O]+ 339.08820 179.3
[M+HCOO]- 401.08914 208.8
[M+CH3COO]- 415.10479 213.6
[M+Na-2H]- 377.06561 194.3
[M]+ 356.09039 185.6
[M]- 356.09149 185.6
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.