CID 21259899

3-methylcyclohexane-1-thiol

Structural Information

Molecular Formula

C₇H₁₄S

SMILES

CC1CCCC(C1)S

InChI

InChI=1S/C7H14S/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3

InChIKey

PWHHTYJQSMSOEC-UHFFFAOYSA-N

Compound name

3-methylcyclohexane-1-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 130.08162 Da
Monoisotopic Mass: 2.8
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]+	131.08890	126.3
[M+Na]+	153.07084	137.8
[M+NH4]+	148.11544	137.1
[M+K]+	169.04478	128.9
[M-H]-	129.07434	129.7
[M+Na-2H]-	151.05629	131.8
[M]+	130.08107	129.4
[M]-	130.08217	129.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe