CID 6434241

Alpha-nitrocinnamonitrile

Structural Information

Molecular Formula

C₉H₆N₂O₂

SMILES

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

InChI

InChI=1S/C9H6N2O2/c10-7-9(11(12)13)6-8-4-2-1-3-5-8/h1-6H/b9-6-

InChIKey

LUBZISVMDWFFEL-TWGQIWQCSA-N

Compound name

(Z)-2-nitro-3-phenylprop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 174.04292 Da
Monoisotopic Mass: 2.1
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	143.2
[M+Na]+	197.03214	151.6
[M-H]-	173.03564	146.1
[M+NH4]+	192.07674	160.2
[M+K]+	213.00608	145.0
[M+H-H2O]+	157.04018	134.8
[M+HCOO]-	219.04112	164.1
[M+CH3COO]-	233.05677	186.1
[M+Na-2H]-	195.01759	149.3
[M]+	174.04237	135.6
[M]-	174.04347	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe