CID 5759622

Chembl235547

Structural Information

Molecular Formula
C20H11ClN4O3
SMILES
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=CC=C(O3)C4=C(C=CC(=C4)[N+](=O)[O-])Cl)/C#N
InChI
InChI=1S/C20H11ClN4O3/c21-16-7-5-13(25(26)27)10-15(16)19-8-6-14(28-19)9-12(11-22)20-23-17-3-1-2-4-18(17)24-20/h1-10H,(H,23,24)/b12-9+
InChIKey
YTFNGZLVAIHEOQ-FMIVXFBMSA-N
Compound name
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.05197 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.05925 201.5
[M+Na]+ 413.04119 211.8
[M-H]- 389.04469 206.4
[M+NH4]+ 408.08579 210.2
[M+K]+ 429.01513 198.7
[M+H-H2O]+ 373.04923 189.3
[M+HCOO]- 435.05017 214.0
[M+CH3COO]- 449.06582 217.8
[M+Na-2H]- 411.02664 202.3
[M]+ 390.05142 197.5
[M]- 390.05252 197.5
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.