CID 852539

2-methyl-1-[4-(methylthio)phenyl]-1-propanone

Structural Information

Molecular Formula

C₁₁H₁₄OS

SMILES

CC(C)C(=O)C1=CC=C(C=C1)SC

InChI

InChI=1S/C11H14OS/c1-8(2)11(12)9-4-6-10(13-3)7-5-9/h4-8H,1-3H3

InChIKey

VYUGBDJOQZSDQV-UHFFFAOYSA-N

Compound name

2-methyl-1-(4-methylsulfanylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 263
Patents: 194.07654 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]+	195.08382	141.0
[M+Na]+	217.06576	148.4
[M-H]-	193.06926	145.0
[M+NH4]+	212.11036	161.2
[M+K]+	233.03970	145.9
[M+H-H2O]+	177.07380	135.3
[M+HCOO]-	239.07474	158.0
[M+CH3COO]-	253.09039	185.2
[M+Na-2H]-	215.05121	141.9
[M]+	194.07599	143.7
[M]-	194.07709	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe