CID 14277

1,2-dithiolane-4,4-dimethanol

Structural Information

Molecular Formula

C₅H₁₀O₂S₂

SMILES

C1C(CSS1)(CO)CO

InChI

InChI=1S/C5H10O2S2/c6-1-5(2-7)3-8-9-4-5/h6-7H,1-4H2

InChIKey

GEHRODWKNCVVJO-UHFFFAOYSA-N

Compound name

[4-(hydroxymethyl)dithiolan-4-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 52
Patents: 166.01222 Da
Monoisotopic Mass: -0.6
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]+	167.01950	131.7
[M+Na]+	189.00144	138.9
[M-H]-	165.00494	132.2
[M+NH4]+	184.04604	155.0
[M+K]+	204.97538	135.8
[M+H-H2O]+	149.00948	128.4
[M+HCOO]-	211.01042	141.8
[M+CH3COO]-	225.02607	167.6
[M+Na-2H]-	186.98689	133.0
[M]+	166.01167	131.0
[M]-	166.01277	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe