CID 10130325

57296-04-5

Structural Information

Molecular Formula

C₈H₁₆O₃S

SMILES

CC(C)OC(=O)C(CCSC)O

InChI

InChI=1S/C8H16O3S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7,9H,4-5H2,1-3H3

InChIKey

HTDCLHZBSWMJGI-UHFFFAOYSA-N

Compound name

propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 80
Patents: 192.08202 Da
Monoisotopic Mass: 1.3
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]+	193.08930	144.0
[M+Na]+	215.07124	151.5
[M+NH4]+	210.11584	150.6
[M+K]+	231.04518	146.3
[M-H]-	191.07474	141.7
[M+Na-2H]-	213.05669	144.5
[M]+	192.08147	144.5
[M]-	192.08257	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe