CID 57937863

1151713-51-7

Structural Information

Molecular Formula
C8H14O3S
SMILES
CCOC(=O)C(C)(C)SC(=O)C
InChI
InChI=1S/C8H14O3S/c1-5-11-7(10)8(3,4)12-6(2)9/h5H2,1-4H3
InChIKey
HBIAHXSWNHKUNY-UHFFFAOYSA-N
Compound name
ethyl 2-acetylsulfanyl-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

190.06636 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.07364 141.5
[M+Na]+ 213.05558 148.3
[M-H]- 189.05908 142.1
[M+NH4]+ 208.10018 161.8
[M+K]+ 229.02952 148.0
[M+H-H2O]+ 173.06362 136.9
[M+HCOO]- 235.06456 156.8
[M+CH3COO]- 249.08021 181.8
[M+Na-2H]- 211.04103 142.7
[M]+ 190.06581 146.7
[M]- 190.06691 146.7
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