CID 199242

Cyclohexane-1,1-dithiol

Structural Information

Molecular Formula

C₆H₁₂S₂

SMILES

C1CCC(CC1)(S)S

InChI

InChI=1S/C6H12S2/c7-6(8)4-2-1-3-5-6/h7-8H,1-5H2

InChIKey

VSARMWHOISBCGR-UHFFFAOYSA-N

Compound name

cyclohexane-1,1-dithiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2327
Patents: 148.03804 Da
Monoisotopic Mass: 2.5
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]+	149.04532	126.0
[M+Na]+	171.02726	132.4
[M-H]-	147.03076	128.9
[M+NH4]+	166.07186	149.6
[M+K]+	187.00120	130.2
[M+H-H2O]+	131.03530	121.7
[M+HCOO]-	193.03624	136.0
[M+CH3COO]-	207.05189	172.2
[M+Na-2H]-	169.01271	128.5
[M]+	148.03749	124.0
[M]-	148.03859	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe