CID 98743

71526-83-5

Structural Information

Molecular Formula

C₁₂H₁₅ClO

SMILES

CCC1=CC=C(C=C1)C(=O)CCCCl

InChI

InChI=1S/C12H15ClO/c1-2-10-5-7-11(8-6-10)12(14)4-3-9-13/h5-8H,2-4,9H2,1H3

InChIKey

PTKKOYFXSPTUGB-UHFFFAOYSA-N

Compound name

4-chloro-1-(4-ethylphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 210.08115 Da
Monoisotopic Mass: 3.3
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]+	211.088426	145.3
[M+Na]+	233.070368	153.3
[M-H]-	209.073874	148.7
[M+NH4]+	228.114973	165.3
[M+K]+	249.044308	149.0
[M+H-H2O]+	193.078410	140.3
[M+HCOO]-	255.079351	163.8
[M+CH3COO]-	269.095001	187.4
[M+Na-2H]-	231.055816	149.6
[M]+	210.08060142	148.9
[M]-	210.08169858	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe