CID 12794270

Cyclooctanethiol

Structural Information

Molecular Formula

C₈H₁₆S

SMILES

C1CCCC(CCC1)S

InChI

InChI=1S/C8H16S/c9-8-6-4-2-1-3-5-7-8/h8-9H,1-7H2

InChIKey

ZOCDYAFYDIXKLG-UHFFFAOYSA-N

Compound name

cyclooctanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2216
Patents: 144.09727 Da
Monoisotopic Mass: 2.6
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]+	145.10455	139.3
[M+Na]+	167.08649	143.5
[M-H]-	143.08999	141.1
[M+NH4]+	162.13109	149.3
[M+K]+	183.06043	144.0
[M+H-H2O]+	127.09453	136.2
[M+HCOO]-	189.09547	146.3
[M+CH3COO]-	203.11112	218.0
[M+Na-2H]-	165.07194	139.1
[M]+	144.09672	137.8
[M]-	144.09782	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe