CID 23403

Tiadenol

Structural Information

Molecular Formula

C₁₄H₃₀O₂S₂

SMILES

C(CCCCCSCCO)CCCCSCCO

InChI

InChI=1S/C14H30O2S2/c15-9-13-17-11-7-5-3-1-2-4-6-8-12-18-14-10-16/h15-16H,1-14H2

InChIKey

WRCITXQNXAIKLR-UHFFFAOYSA-N

Compound name

2-[10-(2-hydroxyethylsulfanyl)decylsulfanyl]ethanol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 70
References: 2071
Patents: 294.16873 Da
Monoisotopic Mass: 3.8
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]+	295.17601	168.4
[M+Na]+	317.15795	170.9
[M-H]-	293.16145	163.9
[M+NH4]+	312.20255	183.1
[M+K]+	333.13189	164.9
[M+H-H2O]+	277.16599	161.9
[M+HCOO]-	339.16693	175.8
[M+CH3COO]-	353.18258	198.2
[M+Na-2H]-	315.14340	165.2
[M]+	294.16818	174.2
[M]-	294.16928	174.2

Literature stripe

literature stripe

Patent stripe

patents stripe