CID 107231

Methyl 2-methyl-3-mercaptopropionate

Structural Information

Molecular Formula

C₅H₁₀O₂S

SMILES

CC(CS)C(=O)OC

InChI

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

InChIKey

PXSVQMKXJZTWPN-UHFFFAOYSA-N

Compound name

methyl 2-methyl-3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 56
Patents: 134.04015 Da
Monoisotopic Mass: 0.9
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	127.8
[M+Na]+	157.02937	137.3
[M+NH4]+	152.07397	136.0
[M+K]+	173.00331	131.2
[M-H]-	133.03287	127.0
[M+Na-2H]-	155.01482	130.4
[M]+	134.03960	129.2
[M]-	134.04070	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe