CID 6176061

29246-70-6

Structural Information

Molecular Formula

C₉H₆N₂O₂

SMILES

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

InChI

InChI=1S/C9H6N2O2/c10-7-1-2-8-3-5-9(6-4-8)11(12)13/h1-6H/b2-1+

InChIKey

HLFGEWUHBJJYKR-OWOJBTEDSA-N

Compound name

(E)-3-(4-nitrophenyl)prop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 174.04292 Da
Monoisotopic Mass: 1.8
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