CID 118073

33325-40-5

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

CC(CSC(=O)C)C(=O)O

InChI

InChI=1S/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)

InChIKey

VFVHNRJEYQGRGE-UHFFFAOYSA-N

Compound name

3-acetylsulfanyl-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 10
References: 554
Patents: 162.03506 Da
Monoisotopic Mass: 0.7
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]+	163.042336	133.3
[M+Na]+	185.024278	139.7
[M-H]-	161.027784	132.5
[M+NH4]+	180.068883	153.7
[M+K]+	200.998218	139.0
[M+H-H2O]+	145.032320	128.7
[M+HCOO]-	207.033261	148.1
[M+CH3COO]-	221.048911	174.4
[M+Na-2H]-	183.009726	133.0
[M]+	162.03451142	135.7
[M]-	162.03560858	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe