CID 118079

Cyclohexanone, 3-mercapto-

Structural Information

Molecular Formula

SMILES

C1CC(CC(=O)C1)S

InChI

InChI=1S/C6H10OS/c7-5-2-1-3-6(8)4-5/h6,8H,1-4H2

InChIKey

CUQXFHSMSQMEKQ-UHFFFAOYSA-N

Compound name

3-sulfanylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 130.04524 Da
Monoisotopic Mass: 0.7
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]+	131.05252	125.0
[M+Na]+	153.03446	136.2
[M+NH4]+	148.07906	135.1
[M+K]+	169.00840	128.0
[M-H]-	129.03796	127.5
[M+Na-2H]-	151.01991	130.1
[M]+	130.04469	127.7
[M]-	130.04579	127.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe