CID 3016971

55474-40-3

Structural Information

Molecular Formula

C₁₁H₁₀ClNO

SMILES

CCC(=O)C(C#N)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C11H10ClNO/c1-2-11(14)10(7-13)8-3-5-9(12)6-4-8/h3-6,10H,2H2,1H3

InChIKey

NKRGJBDEEGULAN-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-oxopentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 207.04509 Da
Monoisotopic Mass: 2.6
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]+	208.052366	145.2
[M+Na]+	230.034308	155.6
[M-H]-	206.037814	148.5
[M+NH4]+	225.078913	163.1
[M+K]+	246.008248	150.7
[M+H-H2O]+	190.042350	133.9
[M+HCOO]-	252.043291	160.1
[M+CH3COO]-	266.058941	198.0
[M+Na-2H]-	228.019756	148.5
[M]+	207.04454142	142.5
[M]-	207.04563858	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe