CID 332502

1-[5-methyl-2-(methylsulfanyl)phenyl]ethan-1-one

Structural Information

Molecular Formula

C₁₀H₁₂OS

SMILES

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

InChI

InChI=1S/C10H12OS/c1-7-4-5-10(12-3)9(6-7)8(2)11/h4-6H,1-3H3

InChIKey

RXKKXLMQEKQPNB-UHFFFAOYSA-N

Compound name

1-(5-methyl-2-methylsulfanylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 180.06088 Da
Monoisotopic Mass: 2.5
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]+	181.068156	135.4
[M+Na]+	203.050098	144.4
[M-H]-	179.053604	139.9
[M+NH4]+	198.094703	156.6
[M+K]+	219.024038	141.7
[M+H-H2O]+	163.058140	130.1
[M+HCOO]-	225.059081	153.7
[M+CH3COO]-	239.074731	182.5
[M+Na-2H]-	201.035546	137.3
[M]+	180.06033142	138.8
[M]-	180.06142858	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe