CID 18361012

2-(methylsulfanyl)butanoic acid

Structural Information

Molecular Formula

C₅H₁₀O₂S

SMILES

CCC(C(=O)O)SC

InChI

InChI=1S/C5H10O2S/c1-3-4(8-2)5(6)7/h4H,3H2,1-2H3,(H,6,7)

InChIKey

IKMGEAMKZUENRW-UHFFFAOYSA-N

Compound name

2-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 149
Patents: 134.04015 Da
Monoisotopic Mass: 1.4
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]+	135.04743	127.9
[M+Na]+	157.02937	136.8
[M+NH4]+	152.07397	135.7
[M+K]+	173.00331	131.0
[M-H]-	133.03287	126.5
[M+Na-2H]-	155.01482	129.9
[M]+	134.03960	129.0
[M]-	134.04070	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe