CID 11480815

1-[2-(methylsulfanyl)phenyl]propan-2-one

Structural Information

Molecular Formula

C₁₀H₁₂OS

SMILES

CC(=O)CC1=CC=CC=C1SC

InChI

InChI=1S/C10H12OS/c1-8(11)7-9-5-3-4-6-10(9)12-2/h3-6H,7H2,1-2H3

InChIKey

ZVGPMCFSHYYVBH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 180.06088 Da
Monoisotopic Mass: 2.1
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]+	181.068156	136.5
[M+Na]+	203.050098	144.6
[M-H]-	179.053604	140.5
[M+NH4]+	198.094703	157.3
[M+K]+	219.024038	141.9
[M+H-H2O]+	163.058140	130.9
[M+HCOO]-	225.059081	154.8
[M+CH3COO]-	239.074731	181.3
[M+Na-2H]-	201.035546	139.0
[M]+	180.06033142	139.4
[M]-	180.06142858	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe