CID 116011

Diisopropyl thiomalate

Structural Information

Molecular Formula

C₁₀H₁₈O₄S

SMILES

CC(C)OC(=O)CC(C(=O)OC(C)C)S

InChI

InChI=1S/C10H18O4S/c1-6(2)13-9(11)5-8(15)10(12)14-7(3)4/h6-8,15H,5H2,1-4H3

InChIKey

SBVKAWKHZQJWKU-UHFFFAOYSA-N

Compound name

dipropan-2-yl 2-sulfanylbutanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 234.09258 Da
Monoisotopic Mass: 1.9
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	153.5
[M+Na]+	257.081798	158.1
[M-H]-	233.085304	153.5
[M+NH4]+	252.126403	171.6
[M+K]+	273.055738	158.9
[M+H-H2O]+	217.089840	148.0
[M+HCOO]-	279.090781	166.8
[M+CH3COO]-	293.106431	192.2
[M+Na-2H]-	255.067246	149.7
[M]+	234.09203142	159.5
[M]-	234.09312858	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe