CID 12627259

Cyclododecanethiol

Structural Information

Molecular Formula

C₁₂H₂₄S

SMILES

C1CCCCCC(CCCCC1)S

InChI

InChI=1S/C12H24S/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12-13H,1-11H2

InChIKey

XDQHLVSMADKFRH-UHFFFAOYSA-N

Compound name

cyclododecanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 162
Patents: 200.15987 Da
Monoisotopic Mass: 4.7
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]+	201.16715	145.6
[M+Na]+	223.14909	147.9
[M-H]-	199.15259	145.7
[M+NH4]+	218.19369	162.3
[M+K]+	239.12303	146.8
[M+H-H2O]+	183.15713	142.9
[M+HCOO]-	245.15807	157.1
[M+CH3COO]-	259.17372	177.8
[M+Na-2H]-	221.13454	144.6
[M]+	200.15932	136.4
[M]-	200.16042	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe