CID 77768

Dibutyl 2,2'-thiobisacetate

Structural Information

Molecular Formula

C₁₂H₂₂O₄S

SMILES

CCCCOC(=O)CSCC(=O)OCCCC

InChI

InChI=1S/C12H22O4S/c1-3-5-7-15-11(13)9-17-10-12(14)16-8-6-4-2/h3-10H2,1-2H3

InChIKey

RIQXZINBEMXOOE-UHFFFAOYSA-N

Compound name

butyl 2-(2-butoxy-2-oxoethyl)sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 23
Patents: 262.12387 Da
Monoisotopic Mass: 3.2
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]+	263.131146	162.9
[M+Na]+	285.113088	167.5
[M-H]-	261.116594	162.3
[M+NH4]+	280.157693	180.1
[M+K]+	301.087028	166.2
[M+H-H2O]+	245.121130	156.6
[M+HCOO]-	307.122071	178.6
[M+CH3COO]-	321.137721	195.4
[M+Na-2H]-	283.098536	161.4
[M]+	262.12332142	171.5
[M]-	262.12441858	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe