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

28
Patents

148.0558 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.063076 130.5
[M+Na]+ 171.045018 138.2
[M-H]- 147.048524 131.4
[M+NH4]+ 166.089623 152.7
[M+K]+ 187.018958 138.1
[M+H-H2O]+ 131.053060 126.4
[M+HCOO]- 193.054001 147.1
[M+CH3COO]- 207.069651 174.6
[M+Na-2H]- 169.030466 133.6
[M]+ 148.05525142 134.9
[M]- 148.05634858 134.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe