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: 28
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	123.7
[M+Na]+	153.03446	130.6
[M-H]-	129.03796	127.3
[M+NH4]+	148.07906	146.3
[M+K]+	169.00840	129.2
[M+H-H2O]+	113.04250	118.9
[M+HCOO]-	175.04344	140.0
[M+CH3COO]-	189.05909	169.5
[M+Na-2H]-	151.01991	126.5
[M]+	130.04469	121.6
[M]-	130.04579	121.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe