CID 23213262

2-chloro-3-methyl-4-methylthioacetophenone

Structural Information

Molecular Formula

C₁₀H₁₁ClOS

SMILES

CC1=C(C=CC(=C1Cl)C(=O)C)SC

InChI

InChI=1S/C10H11ClOS/c1-6-9(13-3)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3

InChIKey

ZSHNSXSONOHWNB-UHFFFAOYSA-N

Compound name

1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 162
Patents: 214.02191 Da
Monoisotopic Mass: 3.1
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]+	215.029186	140.1
[M+Na]+	237.011128	150.5
[M-H]-	213.014634	144.8
[M+NH4]+	232.055733	161.0
[M+K]+	252.985068	146.1
[M+H-H2O]+	197.019170	136.0
[M+HCOO]-	259.020111	153.8
[M+CH3COO]-	273.035761	187.4
[M+Na-2H]-	234.996576	141.0
[M]+	214.02136142	145.7
[M]-	214.02245858	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe