CID 9247

1,2-epithiocyclohexane

Structural Information

Molecular Formula

C₆H₁₀S

SMILES

C1CCC2C(C1)S2

InChI

InChI=1S/C6H10S/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2

InChIKey

PQWJNIJNYRPOAA-UHFFFAOYSA-N

Compound name

7-thiabicyclo[4.1.0]heptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 404
Patents: 114.05032 Da
Monoisotopic Mass: 2.0
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]+	115.057596	117.4
[M+Na]+	137.039538	126.0
[M-H]-	113.043044	122.6
[M+NH4]+	132.084143	136.7
[M+K]+	153.013478	124.3
[M+H-H2O]+	97.047580	112.0
[M+HCOO]-	159.048521	133.7
[M+CH3COO]-	173.064171	131.2
[M+Na-2H]-	135.024986	123.3
[M]+	114.04977142	118.1
[M]-	114.05086858	118.1

Literature stripe

literature stripe

Patent stripe

patents stripe