CID 71376312

652968-10-0

Structural Information

Molecular Formula

C₆H₁₂O₃S

SMILES

COC(CCSC)C(=O)O

InChI

InChI=1S/C6H12O3S/c1-9-5(6(7)8)3-4-10-2/h5H,3-4H2,1-2H3,(H,7,8)

InChIKey

WICHYTQYSBNZQN-UHFFFAOYSA-N

Compound name

2-methoxy-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 164.05072 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]+	165.05800	134.4
[M+Na]+	187.03994	140.7
[M-H]-	163.04344	133.4
[M+NH4]+	182.08454	154.7
[M+K]+	203.01388	140.1
[M+H-H2O]+	147.04798	129.5
[M+HCOO]-	209.04892	150.0
[M+CH3COO]-	223.06457	175.1
[M+Na-2H]-	185.02539	135.1
[M]+	164.05017	138.2
[M]-	164.05127	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe