CID 9898836

Methyl 3-mercaptobutanoate

Structural Information

Molecular Formula

C₅H₁₀O₂S

SMILES

CC(CC(=O)OC)S

InChI

InChI=1S/C5H10O2S/c1-4(8)3-5(6)7-2/h4,8H,3H2,1-2H3

InChIKey

BHDKXXOGPCSBQI-UHFFFAOYSA-N

Compound name

methyl 3-sulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 247
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]+	135.047426	126.1
[M+Na]+	157.029368	133.4
[M-H]-	133.032874	126.9
[M+NH4]+	152.073973	148.5
[M+K]+	173.003308	133.7
[M+H-H2O]+	117.037410	121.5
[M+HCOO]-	179.038351	143.3
[M+CH3COO]-	193.054001	172.1
[M+Na-2H]-	155.014816	127.8
[M]+	134.03960142	129.9
[M]-	134.04069858	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe