CID 370343

Nsc643344

Structural Information

Molecular Formula

C₉H₁₄OS₂

SMILES

C1CSC2(CCC(=O)CC2)SC1

InChI

InChI=1S/C9H14OS2/c10-8-2-4-9(5-3-8)11-6-1-7-12-9/h1-7H2

InChIKey

XOGUYODJSCEVLO-UHFFFAOYSA-N

Compound name

1,5-dithiaspiro[5.5]undecan-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 202.04861 Da
Monoisotopic Mass: 1.8
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]+	203.05589	140.2
[M+Na]+	225.03783	144.8
[M-H]-	201.04133	144.1
[M+NH4]+	220.08243	161.6
[M+K]+	241.01177	141.6
[M+H-H2O]+	185.04587	135.1
[M+HCOO]-	247.04681	147.3
[M+CH3COO]-	261.06246	151.1
[M+Na-2H]-	223.02328	142.1
[M]+	202.04806	134.4
[M]-	202.04916	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe