CID 5274846

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

Structural Information

Molecular Formula
C11H17BrO2S
SMILES
CC1C(=C(C(=O)S1)C)OCCCCCBr
InChI
InChI=1S/C11H17BrO2S/c1-8-10(9(2)15-11(8)13)14-7-5-3-4-6-12/h9H,3-7H2,1-2H3
InChIKey
GOOZHOAFRCBNNK-UHFFFAOYSA-N
Compound name
3-(5-bromopentoxy)-2,4-dimethyl-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.01328 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.02056 153.7
[M+Na]+ 315.00250 166.1
[M-H]- 291.00600 160.4
[M+NH4]+ 310.04710 176.1
[M+K]+ 330.97644 154.3
[M+H-H2O]+ 275.01054 154.3
[M+HCOO]- 337.01148 170.2
[M+CH3COO]- 351.02713 197.6
[M+Na-2H]- 312.98795 154.5
[M]+ 292.01273 177.5
[M]- 292.01383 177.5
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.