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

152
Patents

198.07146 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.078736 140.6
[M+Na]+ 221.060678 148.6
[M-H]- 197.064184 146.3
[M+NH4]+ 216.105283 161.1
[M+K]+ 237.034618 148.6
[M+H-H2O]+ 181.068720 136.2
[M+HCOO]- 243.069661 156.5
[M+CH3COO]- 257.085311 181.5
[M+Na-2H]- 219.046126 145.0
[M]+ 198.07091142 144.4
[M]- 198.07200858 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