CID 11458400

1,4-diethyl 2-sulfanylbutanedioate

Structural Information

Molecular Formula

C₈H₁₄O₄S

SMILES

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

InChI

InChI=1S/C8H14O4S/c1-3-11-7(9)5-6(13)8(10)12-4-2/h6,13H,3-5H2,1-2H3

InChIKey

KLXFSKITMRWDPM-UHFFFAOYSA-N

Compound name

diethyl 2-sulfanylbutanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 326
Patents: 206.06128 Da
Monoisotopic Mass: 1.0
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]+	207.06856	145.0
[M+Na]+	229.05050	151.0
[M-H]-	205.05400	145.3
[M+NH4]+	224.09510	164.4
[M+K]+	245.02444	151.2
[M+H-H2O]+	189.05854	139.6
[M+HCOO]-	251.05948	161.0
[M+CH3COO]-	265.07513	184.4
[M+Na-2H]-	227.03595	144.3
[M]+	206.06073	151.5
[M]-	206.06183	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe