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

5
Annotation Hits: 0
References: 164
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	126.1
[M+Na]+	157.02937	133.4
[M-H]-	133.03287	126.9
[M+NH4]+	152.07397	148.5
[M+K]+	173.00331	133.7
[M+H-H2O]+	117.03741	121.5
[M+HCOO]-	179.03835	143.3
[M+CH3COO]-	193.05400	172.1
[M+Na-2H]-	155.01482	127.8
[M]+	134.03960	129.9
[M]-	134.04070	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe