CID 12355469

Dtxsid20996092

Structural Information

Molecular Formula

C₆H₁₂O₂S

SMILES

CC(CSC)OC(=O)C

InChI

InChI=1S/C6H12O2S/c1-5(4-9-3)8-6(2)7/h5H,4H2,1-3H3

InChIKey

LBCAETHUZLOBSW-UHFFFAOYSA-N

Compound name

1-methylsulfanylpropan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 148.0558 Da
Monoisotopic Mass: 1.2
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	130.6
[M+Na]+	171.04502	137.6
[M-H]-	147.04852	131.3
[M+NH4]+	166.08962	152.6
[M+K]+	187.01896	137.6
[M+H-H2O]+	131.05306	125.9
[M+HCOO]-	193.05400	147.6
[M+CH3COO]-	207.06965	175.1
[M+Na-2H]-	169.03047	131.8
[M]+	148.05525	134.8
[M]-	148.05635	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe