CID 97984

Dibutyl 2-mercaptosuccinate

Structural Information

Molecular Formula

C₁₂H₂₂O₄S

SMILES

CCCCOC(=O)CC(C(=O)OCCCC)S

InChI

InChI=1S/C12H22O4S/c1-3-5-7-15-11(13)9-10(17)12(14)16-8-6-4-2/h10,17H,3-9H2,1-2H3

InChIKey

CEAVWKAXWLZMFB-UHFFFAOYSA-N

Compound name

dibutyl 2-sulfanylbutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 262.12387 Da
Monoisotopic Mass: 2.8
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]+	263.13115	163.2
[M+Na]+	285.11309	169.9
[M+NH4]+	280.15769	168.6
[M+K]+	301.08703	164.0
[M-H]-	261.11659	160.5
[M+Na-2H]-	283.09854	162.8
[M]+	262.12332	163.4
[M]-	262.12442	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe