CID 21280

5219-07-8

Structural Information

Molecular Formula

C₁₀H₈ClNO

SMILES

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

InChI

InChI=1S/C10H8ClNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3

InChIKey

IPBZEJZUAZXNOS-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-oxobutanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 39
Patents: 193.02943 Da
Monoisotopic Mass: 2.2
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]+	194.03671	141.1
[M+Na]+	216.01865	151.9
[M-H]-	192.02215	144.6
[M+NH4]+	211.06325	159.5
[M+K]+	231.99259	147.2
[M+H-H2O]+	176.02669	130.0
[M+HCOO]-	238.02763	156.3
[M+CH3COO]-	252.04328	195.4
[M+Na-2H]-	214.00410	144.9
[M]+	193.02888	138.0
[M]-	193.02998	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe