CID 511672

O-cyclohexyl methylsulfanylmethanethioate

Structural Information

Molecular Formula

C₈H₁₄OS₂

SMILES

CSC(=S)OC1CCCCC1

InChI

InChI=1S/C8H14OS2/c1-11-8(10)9-7-5-3-2-4-6-7/h7H,2-6H2,1H3

InChIKey

OPLBMJFYACKMRJ-UHFFFAOYSA-N

Compound name

O-cyclohexyl methylsulfanylmethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 190.04861 Da
Monoisotopic Mass: 3.5
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]+	191.05589	139.1
[M+Na]+	213.03783	144.1
[M-H]-	189.04133	141.6
[M+NH4]+	208.08243	159.1
[M+K]+	229.01177	141.2
[M+H-H2O]+	173.04587	133.7
[M+HCOO]-	235.04681	148.0
[M+CH3COO]-	249.06246	178.9
[M+Na-2H]-	211.02328	138.3
[M]+	190.04806	137.5
[M]-	190.04916	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe