CID 6452199

Dimethyl 4,4'-thiobisbutyrate

Structural Information

Molecular Formula

C₁₀H₁₈O₄S

SMILES

COC(=O)CCCSCCCC(=O)OC

InChI

InChI=1S/C10H18O4S/c1-13-9(11)5-3-7-15-8-4-6-10(12)14-2/h3-8H2,1-2H3

InChIKey

UWLNIOIUTIBVPI-UHFFFAOYSA-N

Compound name

methyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 234.09258 Da
Monoisotopic Mass: 1.6
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]+	235.099856	154.0
[M+Na]+	257.081798	159.4
[M-H]-	233.085304	153.8
[M+NH4]+	252.126403	172.3
[M+K]+	273.055738	158.6
[M+H-H2O]+	217.089840	148.1
[M+HCOO]-	279.090781	170.3
[M+CH3COO]-	293.106431	189.4
[M+Na-2H]-	255.067246	153.4
[M]+	234.09203142	161.8
[M]-	234.09312858	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe