CID 17585

1,6-hexanedithiol diacetate

Structural Information

Molecular Formula

C₁₀H₁₈O₂S₂

SMILES

CC(=O)SCCCCCCSC(=O)C

InChI

InChI=1S/C10H18O2S2/c1-9(11)13-7-5-3-4-6-8-14-10(2)12/h3-8H2,1-2H3

InChIKey

CFIOOCBLOLNSED-UHFFFAOYSA-N

Compound name

S-(6-acetylsulfanylhexyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 234.07483 Da
Monoisotopic Mass: 2.5
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]+	235.082106	152.4
[M+Na]+	257.064048	157.7
[M-H]-	233.067554	151.9
[M+NH4]+	252.108653	170.8
[M+K]+	273.037988	154.3
[M+H-H2O]+	217.072090	146.5
[M+HCOO]-	279.073031	162.2
[M+CH3COO]-	293.088681	190.2
[M+Na-2H]-	255.049496	149.5
[M]+	234.07428142	157.8
[M]-	234.07537858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe