CID 86043

3-(methylthio)butyric acid

Structural Information

Molecular Formula

C₅H₁₀O₂S

SMILES

CC(CC(=O)O)SC

InChI

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

InChIKey

QWAKSOMWGWIYQP-UHFFFAOYSA-N

Compound name

3-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 213
Patents: 134.04015 Da
Monoisotopic Mass: 0.8
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	126.7
[M+Na]+	157.02937	133.5
[M-H]-	133.03287	125.9
[M+NH4]+	152.07397	148.3
[M+K]+	173.00331	132.7
[M+H-H2O]+	117.03741	122.2
[M+HCOO]-	179.03835	142.3
[M+CH3COO]-	193.05400	170.1
[M+Na-2H]-	155.01482	127.8
[M]+	134.03960	128.6
[M]-	134.04070	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe