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: 1269
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]+	163.050196	137.1
[M+Na]+	185.032138	146.6
[M-H]-	161.035644	140.4
[M+NH4]+	180.076743	154.9
[M+K]+	201.006078	140.6
[M+H-H2O]+	145.040180	129.0
[M+HCOO]-	207.041121	159.1
[M+CH3COO]-	221.056771	185.3
[M+Na-2H]-	183.017586	144.5
[M]+	162.04237142	130.9
[M]-	162.04346858	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe