CID 3755387

88632-72-8

Structural Information

Molecular Formula

C₁₁H₁₃ClO

SMILES

CC1=CC(=C(C=C1)C)C(=O)C(C)Cl

InChI

InChI=1S/C11H13ClO/c1-7-4-5-8(2)10(6-7)11(13)9(3)12/h4-6,9H,1-3H3

InChIKey

WJDFCWSMCKCWEU-UHFFFAOYSA-N

Compound name

2-chloro-1-(2,5-dimethylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 196.06549 Da
Monoisotopic Mass: 3.4
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]+	197.07277	139.0
[M+Na]+	219.05471	148.1
[M-H]-	195.05821	143.1
[M+NH4]+	214.09931	159.8
[M+K]+	235.02865	144.6
[M+H-H2O]+	179.06275	134.8
[M+HCOO]-	241.06369	156.9
[M+CH3COO]-	255.07934	186.4
[M+Na-2H]-	217.04016	142.1
[M]+	196.06494	142.0
[M]-	196.06604	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe