CID 82472

1-(benzylthio)acetone

Structural Information

Molecular Formula

C₁₀H₁₂OS

SMILES

CC(=O)CSCC1=CC=CC=C1

InChI

InChI=1S/C10H12OS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey

OIEDQMIEPJIRFT-UHFFFAOYSA-N

Compound name

1-benzylsulfanylpropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 76
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]+	181.06816	137.4
[M+Na]+	203.05010	144.6
[M-H]-	179.05360	141.1
[M+NH4]+	198.09470	157.9
[M+K]+	219.02404	141.9
[M+H-H2O]+	163.05814	131.6
[M+HCOO]-	225.05908	155.7
[M+CH3COO]-	239.07473	180.2
[M+Na-2H]-	201.03555	140.5
[M]+	180.06033	139.9
[M]-	180.06143	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe