CID 560572

Methyl 2-(methylthio)butyrate

Structural Information

Molecular Formula

C₆H₁₂O₂S

SMILES

CCC(C(=O)OC)SC

InChI

InChI=1S/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3

InChIKey

PBYSEUNXLXTEAN-UHFFFAOYSA-N

Compound name

methyl 2-methylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 96
Patents: 148.0558 Da
Monoisotopic Mass: 1.7
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]+	149.063076	130.6
[M+Na]+	171.045018	137.6
[M-H]-	147.048524	131.3
[M+NH4]+	166.089623	152.6
[M+K]+	187.018958	137.6
[M+H-H2O]+	131.053060	125.9
[M+HCOO]-	193.054001	147.6
[M+CH3COO]-	207.069651	175.1
[M+Na-2H]-	169.030466	131.8
[M]+	148.05525142	134.8
[M]-	148.05634858	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe