CID 44237239

Methyl 3-((2,2-dimethylbutanoyl)thio)propanoate

Structural Information

Molecular Formula
C10H18O3S
SMILES
CCC(C)(C)C(=O)SCCC(=O)OC
InChI
InChI=1S/C10H18O3S/c1-5-10(2,3)9(12)14-7-6-8(11)13-4/h5-7H2,1-4H3
InChIKey
OSAXTZWRAGDRFI-UHFFFAOYSA-N
Compound name
methyl 3-(2,2-dimethylbutanoylsulfanyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

84
Patents

218.09767 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10495 150.7
[M+Na]+ 241.08689 156.6
[M-H]- 217.09039 150.8
[M+NH4]+ 236.13149 169.8
[M+K]+ 257.06083 155.8
[M+H-H2O]+ 201.09493 145.7
[M+HCOO]- 263.09587 165.3
[M+CH3COO]- 277.11152 187.7
[M+Na-2H]- 239.07234 150.9
[M]+ 218.09712 156.6
[M]- 218.09822 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe