CID 248488

1,9-nonanedithiol

Structural Information

Molecular Formula

C₉H₂₀S₂

SMILES

C(CCCCS)CCCCS

InChI

InChI=1S/C9H20S2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2

InChIKey

GJRCLMJHPWCJEI-UHFFFAOYSA-N

Compound name

nonane-1,9-dithiol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 11
References: 2316
Patents: 192.10065 Da
Monoisotopic Mass: 3.9
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]+	193.10793	140.8
[M+Na]+	215.08987	146.8
[M-H]-	191.09337	140.5
[M+NH4]+	210.13447	161.3
[M+K]+	231.06381	143.3
[M+H-H2O]+	175.09791	135.3
[M+HCOO]-	237.09885	152.2
[M+CH3COO]-	251.11450	185.3
[M+Na-2H]-	213.07532	140.2
[M]+	192.10010	145.8
[M]-	192.10120	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe