CID 84697

Dodecoxymethanedithioic acid

Structural Information

Molecular Formula

C₁₃H₂₆OS₂

SMILES

CCCCCCCCCCCCOC(=S)S

InChI

InChI=1S/C13H26OS2/c1-2-3-4-5-6-7-8-9-10-11-12-14-13(15)16/h2-12H2,1H3,(H,15,16)

InChIKey

GYRLIFXJBOSGLA-UHFFFAOYSA-N

Compound name

dodecoxymethanedithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 280
Patents: 262.14252 Da
Monoisotopic Mass: 6.8
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]+	263.14980	161.6
[M+Na]+	285.13174	165.7
[M-H]-	261.13524	160.5
[M+NH4]+	280.17634	179.0
[M+K]+	301.10568	161.3
[M+H-H2O]+	245.13978	155.1
[M+HCOO]-	307.14072	171.1
[M+CH3COO]-	321.15637	197.9
[M+Na-2H]-	283.11719	158.2
[M]+	262.14197	168.0
[M]-	262.14307	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe