CID 5904441

Alpha-((5-nitro-2-furanyl)methylene)-1h-benzimidazole-2-acetonitrile

Structural Information

Molecular Formula
C14H8N4O3
SMILES
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=CC=C(O3)[N+](=O)[O-])/C#N
InChI
InChI=1S/C14H8N4O3/c15-8-9(7-10-5-6-13(21-10)18(19)20)14-16-11-3-1-2-4-12(11)17-14/h1-7H,(H,16,17)/b9-7+
InChIKey
LISLUXJODLGWGJ-VQHVLOKHSA-N
Compound name
(E)-2-(1H-benzimidazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

280.05963 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.06691 169.0
[M+Na]+ 303.04885 178.7
[M-H]- 279.05235 171.8
[M+NH4]+ 298.09345 181.3
[M+K]+ 319.02279 169.2
[M+H-H2O]+ 263.05689 157.6
[M+HCOO]- 325.05783 186.9
[M+CH3COO]- 339.07348 200.0
[M+Na-2H]- 301.03430 173.4
[M]+ 280.05908 162.9
[M]- 280.06018 162.9
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.