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

2
Annotation Hits: 10
References: 444
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]+	163.04234	133.3
[M+Na]+	185.02428	139.7
[M-H]-	161.02778	132.5
[M+NH4]+	180.06888	153.7
[M+K]+	200.99822	139.0
[M+H-H2O]+	145.03232	128.7
[M+HCOO]-	207.03326	148.1
[M+CH3COO]-	221.04891	174.4
[M+Na-2H]-	183.00973	133.0
[M]+	162.03451	135.7
[M]-	162.03561	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe