CID 116945

Pentanedioic acid, 1-(2-mercaptoethyl) 5-methyl ester

Structural Information

Molecular Formula

C₈H₁₄O₄S

SMILES

COC(=O)CCCC(=O)OCCS

InChI

InChI=1S/C8H14O4S/c1-11-7(9)3-2-4-8(10)12-5-6-13/h13H,2-6H2,1H3

InChIKey

IRVQVEXKPWNYRJ-UHFFFAOYSA-N

Compound name

1-O-methyl 5-O-(2-sulfanylethyl) pentanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 206.06128 Da
Monoisotopic Mass: 0.5
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]+	207.068556	145.0
[M+Na]+	229.050498	151.2
[M-H]-	205.054004	145.1
[M+NH4]+	224.095103	164.4
[M+K]+	245.024438	150.9
[M+H-H2O]+	189.058540	139.5
[M+HCOO]-	251.059481	162.0
[M+CH3COO]-	265.075131	183.5
[M+Na-2H]-	227.035946	145.4
[M]+	206.06073142	152.0
[M]-	206.06182858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe