CID 64831

2-chloro-3-(4-nitrophenyl)propanenitrile

Structural Information

Molecular Formula

C₉H₇ClN₂O₂

SMILES

C1=CC(=CC=C1CC(C#N)Cl)[N+](=O)[O-]

InChI

InChI=1S/C9H7ClN2O2/c10-8(6-11)5-7-1-3-9(4-2-7)12(13)14/h1-4,8H,5H2

InChIKey

MZPNWHGZPIHRNC-UHFFFAOYSA-N

Compound name

2-chloro-3-(4-nitrophenyl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 210.0196 Da
Monoisotopic Mass: 2.4
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]+	211.02688	141.1
[M+Na]+	233.00882	154.3
[M+NH4]+	228.05342	146.3
[M+K]+	248.98276	147.0
[M-H]-	209.01232	137.2
[M+Na-2H]-	230.99427	145.3
[M]+	210.01905	141.2
[M]-	210.02015	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe