CID 22486049

552857-06-4

Structural Information

Molecular Formula

C₁₀H₁₄O₂S

SMILES

CCCCC1COC2=CSC=C2O1

InChI

InChI=1S/C10H14O2S/c1-2-3-4-8-5-11-9-6-13-7-10(9)12-8/h6-8H,2-5H2,1H3

InChIKey

NNIKSVAOFGELNT-UHFFFAOYSA-N

Compound name

3-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 186
Patents: 198.07146 Da
Monoisotopic Mass: 3.2
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]+	199.07874	141.0
[M+Na]+	221.06068	152.6
[M+NH4]+	216.10528	151.0
[M+K]+	237.03462	146.2
[M-H]-	197.06418	146.1
[M+Na-2H]-	219.04613	144.4
[M]+	198.07091	144.6
[M]-	198.07201	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe