CID 342957

98395-69-8

Structural Information

Molecular Formula

C₁₂H₁₈OS₂

SMILES

CC(=O)SSC12CC3CC(C1)CC(C3)C2

InChI

InChI=1S/C12H18OS2/c1-8(13)14-15-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3

InChIKey

AKEZBSIFYLHHSL-UHFFFAOYSA-N

Compound name

S-(1-adamantylsulfanyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.07991 Da
Monoisotopic Mass: 3.4
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]+	243.08719	151.8
[M+Na]+	265.06913	153.4
[M-H]-	241.07263	145.6
[M+NH4]+	260.11373	176.4
[M+K]+	281.04307	151.2
[M+H-H2O]+	225.07717	148.0
[M+HCOO]-	287.07811	148.6
[M+CH3COO]-	301.09376	159.4
[M+Na-2H]-	263.05458	160.9
[M]+	242.07936	156.0
[M]-	242.08046	156.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.