CID 1991256

1,12-dodecanedithiol

Structural Information

Molecular Formula

C₁₂H₂₆S₂

SMILES

C(CCCCCCS)CCCCCS

InChI

InChI=1S/C12H26S2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,1-12H2

InChIKey

NVUDVUDVVXAWGV-UHFFFAOYSA-N

Compound name

dodecane-1,12-dithiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 891
Patents: 234.1476 Da
Monoisotopic Mass: 5.5
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]+	235.15488	153.4
[M+Na]+	257.13682	158.0
[M-H]-	233.14032	152.4
[M+NH4]+	252.18142	172.1
[M+K]+	273.11076	153.8
[M+H-H2O]+	217.14486	147.2
[M+HCOO]-	279.14580	163.8
[M+CH3COO]-	293.16145	194.1
[M+Na-2H]-	255.12227	151.4
[M]+	234.14705	159.4
[M]-	234.14815	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe