CID 44237239

938063-63-9

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: 77
Patents: 218.09767 Da
Monoisotopic Mass: 2.2
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]+	219.10495	152.9
[M+Na]+	241.08689	160.6
[M+NH4]+	236.13149	159.2
[M+K]+	257.06083	154.9
[M-H]-	217.09039	150.4
[M+Na-2H]-	239.07234	153.6
[M]+	218.09712	153.5
[M]-	218.09822	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe