CID 84361

14338-82-0

Structural Information

Molecular Formula

C₁₃H₂₄O₄S₂

SMILES

CCCCOC(=O)CSCSCC(=O)OCCCC

InChI

InChI=1S/C13H24O4S2/c1-3-5-7-16-12(14)9-18-11-19-10-13(15)17-8-6-4-2/h3-11H2,1-2H3

InChIKey

QCWRDNFBMVSDEY-UHFFFAOYSA-N

Compound name

butyl 2-[(2-butoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 115
Patents: 308.1116 Da
Monoisotopic Mass: 4.0
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]+	309.11888	171.9
[M+Na]+	331.10082	175.4
[M-H]-	307.10432	170.5
[M+NH4]+	326.14542	187.1
[M+K]+	347.07476	172.1
[M+H-H2O]+	291.10886	165.0
[M+HCOO]-	353.10980	181.3
[M+CH3COO]-	367.12545	202.7
[M+Na-2H]-	329.08627	168.2
[M]+	308.11105	181.2
[M]-	308.11215	181.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe