CID 106934

67874-65-1

Structural Information

Molecular Formula

C₆H₁₂O₄S

SMILES

C(CS)C(=O)OCC(CO)O

InChI

InChI=1S/C6H12O4S/c7-3-5(8)4-10-6(9)1-2-11/h5,7-8,11H,1-4H2

InChIKey

YTARCXSUNGADNU-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 134
Patents: 180.04562 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]+	181.052896	138.1
[M+Na]+	203.034838	143.8
[M-H]-	179.038344	135.5
[M+NH4]+	198.079443	157.0
[M+K]+	219.008778	142.7
[M+H-H2O]+	163.042880	133.2
[M+HCOO]-	225.043821	152.4
[M+CH3COO]-	239.059471	173.9
[M+Na-2H]-	201.020286	138.4
[M]+	180.04507142	141.3
[M]-	180.04616858	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe