CID 3017591

65291-43-2

Structural Information

Molecular Formula

C₁₂H₂₂O₄S

SMILES

CC(C)COC(=O)CC(C(=O)OCC(C)C)S

InChI

InChI=1S/C12H22O4S/c1-8(2)6-15-11(13)5-10(17)12(14)16-7-9(3)4/h8-10,17H,5-7H2,1-4H3

InChIKey

UEOGGTWLWHHFID-UHFFFAOYSA-N

Compound name

bis(2-methylpropyl) 2-sulfanylbutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 262.12387 Da
Monoisotopic Mass: 3.0
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]+	263.131146	162.7
[M+Na]+	285.113088	166.5
[M-H]-	261.116594	162.3
[M+NH4]+	280.157693	179.6
[M+K]+	301.087028	166.7
[M+H-H2O]+	245.121130	156.8
[M+HCOO]-	307.122071	175.3
[M+CH3COO]-	321.137721	198.0
[M+Na-2H]-	283.098536	158.0
[M]+	262.12332142	169.4
[M]-	262.12441858	169.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe