CID 19737242

Methyl 2,2-dimethyl-3-sulfanylpropanoate

Structural Information

Molecular Formula

C₆H₁₂O₂S

SMILES

CC(C)(CS)C(=O)OC

InChI

InChI=1S/C6H12O2S/c1-6(2,4-9)5(7)8-3/h9H,4H2,1-3H3

InChIKey

IRUDOFZPRBTTQY-UHFFFAOYSA-N

Compound name

methyl 2,2-dimethyl-3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 148.0558 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]+	149.06308	130.5
[M+Na]+	171.04502	138.2
[M-H]-	147.04852	131.4
[M+NH4]+	166.08962	152.7
[M+K]+	187.01896	138.1
[M+H-H2O]+	131.05306	126.4
[M+HCOO]-	193.05400	147.1
[M+CH3COO]-	207.06965	174.6
[M+Na-2H]-	169.03047	133.6
[M]+	148.05525	134.9
[M]-	148.05635	134.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe