CID 108984

Einecs 262-342-9

Structural Information

Molecular Formula

C₁₄H₂₆O₄S₂

SMILES

C(CCCCC(=O)OCCS)CCCC(=O)OCCS

InChI

InChI=1S/C14H26O4S2/c15-13(17-9-11-19)7-5-3-1-2-4-6-8-14(16)18-10-12-20/h19-20H,1-12H2

InChIKey

ZQYBCMFYQIVHKA-UHFFFAOYSA-N

Compound name

bis(2-sulfanylethyl) decanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 322.12726 Da
Monoisotopic Mass: 3.3
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]+	323.13454	176.1
[M+Na]+	345.11648	179.1
[M-H]-	321.11998	174.5
[M+NH4]+	340.16108	190.7
[M+K]+	361.09042	175.6
[M+H-H2O]+	305.12452	169.0
[M+HCOO]-	367.12546	185.1
[M+CH3COO]-	381.14111	205.6
[M+Na-2H]-	343.10193	171.9
[M]+	322.12671	185.7
[M]-	322.12781	185.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe