CID 5274848

3-(8-bromooctoxy)-2,4-dimethyl-2h-thiophen-5-one

Structural Information

Molecular Formula
C14H23BrO2S
SMILES
CC1C(=C(C(=O)S1)C)OCCCCCCCCBr
InChI
InChI=1S/C14H23BrO2S/c1-11-13(12(2)18-14(11)16)17-10-8-6-4-3-5-7-9-15/h12H,3-10H2,1-2H3
InChIKey
OOEXVWHMXDVTIL-UHFFFAOYSA-N
Compound name
3-(8-bromooctoxy)-2,4-dimethyl-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.0602 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.06748 167.1
[M+Na]+ 357.04942 178.2
[M-H]- 333.05292 173.1
[M+NH4]+ 352.09402 187.9
[M+K]+ 373.02336 165.7
[M+H-H2O]+ 317.05746 167.1
[M+HCOO]- 379.05840 182.6
[M+CH3COO]- 393.07405 206.0
[M+Na-2H]- 355.03487 166.3
[M]+ 334.05965 191.8
[M]- 334.06075 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.