CID 81553

7133-37-1

Structural Information

Molecular Formula

C₇H₁₄S

SMILES

CSC1CCCCC1

InChI

InChI=1S/C7H14S/c1-8-7-5-3-2-4-6-7/h7H,2-6H2,1H3

InChIKey

QQBIOCGHCKNYGP-UHFFFAOYSA-N

Compound name

methylsulfanylcyclohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1504
Patents: 130.08162 Da
Monoisotopic Mass: 2.7
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]+	131.088896	126.2
[M+Na]+	153.070838	131.6
[M-H]-	129.074344	129.3
[M+NH4]+	148.115443	148.7
[M+K]+	169.044778	130.2
[M+H-H2O]+	113.078880	121.1
[M+HCOO]-	175.079821	141.8
[M+CH3COO]-	189.095471	170.5
[M+Na-2H]-	151.056286	129.1
[M]+	130.08107142	123.3
[M]-	130.08216858	123.3

Literature stripe

literature stripe

Patent stripe

patents stripe