CID 98742

74298-66-1

Structural Information

Molecular Formula

C₁₂H₁₅ClO

SMILES

CC1=C(C=C(C=C1)C(=O)CCCCl)C

InChI

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

InChIKey

UMVFZGUNLWQTHV-UHFFFAOYSA-N

Compound name

4-chloro-1-(3,4-dimethylphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 210.08115 Da
Monoisotopic Mass: 3.2
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]+	211.088426	144.4
[M+Na]+	233.070368	153.3
[M-H]-	209.073874	148.1
[M+NH4]+	228.114973	164.6
[M+K]+	249.044308	149.0
[M+H-H2O]+	193.078410	139.7
[M+HCOO]-	255.079351	162.9
[M+CH3COO]-	269.095001	188.5
[M+Na-2H]-	231.055816	148.0
[M]+	210.08060142	148.3
[M]-	210.08169858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe