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

187
Patents

198.07146 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.07874 140.6
[M+Na]+ 221.06068 148.6
[M-H]- 197.06418 146.3
[M+NH4]+ 216.10528 161.1
[M+K]+ 237.03462 148.6
[M+H-H2O]+ 181.06872 136.2
[M+HCOO]- 243.06966 156.5
[M+CH3COO]- 257.08531 181.5
[M+Na-2H]- 219.04613 145.0
[M]+ 198.07091 144.4
[M]- 198.07201 144.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe