CID 5274845

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

Structural Information

Molecular Formula
C10H15BrO2S
SMILES
CC1C(=C(C(=O)S1)C)OCCCCBr
InChI
InChI=1S/C10H15BrO2S/c1-7-9(8(2)14-10(7)12)13-6-4-3-5-11/h8H,3-6H2,1-2H3
InChIKey
OXXPWKRKAMIIRE-UHFFFAOYSA-N
Compound name
3-(4-bromobutoxy)-2,4-dimethyl-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.99762 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.00490 149.3
[M+Na]+ 300.98684 162.0
[M-H]- 276.99034 156.1
[M+NH4]+ 296.03144 172.2
[M+K]+ 316.96078 150.5
[M+H-H2O]+ 260.99488 150.0
[M+HCOO]- 322.99582 166.0
[M+CH3COO]- 337.01147 194.9
[M+Na-2H]- 298.97229 150.5
[M]+ 277.99707 172.7
[M]- 277.99817 172.7
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.