CID 819894

5153-73-1

Structural Information

Molecular Formula

C₉H₆N₂O₂

SMILES

C1=CC(=CC=C1/C=C/[N+](=O)[O-])C#N

InChI

InChI=1S/C9H6N2O2/c10-7-9-3-1-8(2-4-9)5-6-11(12)13/h1-6H/b6-5+

InChIKey

CVWPMONBGNBYCJ-AATRIKPKSA-N

Compound name

4-[(E)-2-nitroethenyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 15
Patents: 174.04292 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	175.05020	137.9
[M+Na]+	197.03214	150.8
[M+NH4]+	192.07674	142.7
[M+K]+	213.00608	143.3
[M-H]-	173.03564	133.8
[M+Na-2H]-	195.01759	142.0
[M]+	174.04237	137.6
[M]-	174.04347	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe