CID 108983

Bis(2-mercaptoethyl) 1,5-pentanedioate

Structural Information

Molecular Formula

C₉H₁₆O₄S₂

SMILES

C(CC(=O)OCCS)CC(=O)OCCS

InChI

InChI=1S/C9H16O4S2/c10-8(12-4-6-14)2-1-3-9(11)13-5-7-15/h14-15H,1-7H2

InChIKey

UDUCJYFINGFFDE-UHFFFAOYSA-N

Compound name

bis(2-sulfanylethyl) pentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 252.049 Da
Monoisotopic Mass: 0.8
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]+	253.05628	155.1
[M+Na]+	275.03822	160.2
[M-H]-	251.04172	154.5
[M+NH4]+	270.08282	172.4
[M+K]+	291.01216	157.9
[M+H-H2O]+	235.04626	148.9
[M+HCOO]-	297.04720	165.6
[M+CH3COO]-	311.06285	191.1
[M+Na-2H]-	273.02367	153.0
[M]+	252.04845	162.9
[M]-	252.04955	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe