CID 12125

3-nitrophenylacetonitrile

Structural Information

Molecular Formula

C₈H₆N₂O₂

SMILES

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

InChI

InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2

InChIKey

WAVKEPUFQMUGBP-UHFFFAOYSA-N

Compound name

2-(3-nitrophenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1307
Patents: 162.04292 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]+	163.05020	133.7
[M+Na]+	185.03214	146.8
[M+NH4]+	180.07674	138.9
[M+K]+	201.00608	139.6
[M-H]-	161.03564	129.9
[M+Na-2H]-	183.01759	138.3
[M]+	162.04237	133.6
[M]-	162.04347	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe