CID 10012064

168777-47-7

Structural Information

Molecular Formula

C₆H₁₂O₂S

SMILES

CC(C)C(=O)SCCO

InChI

InChI=1S/C6H12O2S/c1-5(2)6(8)9-4-3-7/h5,7H,3-4H2,1-2H3

InChIKey

HYKCYQGSIIJODZ-UHFFFAOYSA-N

Compound name

S-(2-hydroxyethyl) 2-methylpropanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 148.0558 Da
Monoisotopic Mass: 1.0
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]+	149.06308	131.4
[M+Na]+	171.04502	137.9
[M-H]-	147.04852	130.5
[M+NH4]+	166.08962	152.5
[M+K]+	187.01896	136.9
[M+H-H2O]+	131.05306	126.8
[M+HCOO]-	193.05400	146.7
[M+CH3COO]-	207.06965	172.4
[M+Na-2H]-	169.03047	132.0
[M]+	148.05525	133.6
[M]-	148.05635	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe