CID 5274844

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

Structural Information

Molecular Formula
C9H13BrO2S
SMILES
CC1C(=C(C(=O)S1)C)OCCCBr
InChI
InChI=1S/C9H13BrO2S/c1-6-8(12-5-3-4-10)7(2)13-9(6)11/h7H,3-5H2,1-2H3
InChIKey
IDAPOIUUGJSLHK-UHFFFAOYSA-N
Compound name
3-(3-bromopropoxy)-2,4-dimethyl-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.98196 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.98924 144.8
[M+Na]+ 286.97118 157.9
[M-H]- 262.97468 151.8
[M+NH4]+ 282.01578 168.2
[M+K]+ 302.94512 146.7
[M+H-H2O]+ 246.97922 145.7
[M+HCOO]- 308.98016 161.9
[M+CH3COO]- 322.99581 192.1
[M+Na-2H]- 284.95663 146.5
[M]+ 263.98141 167.8
[M]- 263.98251 167.8
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.