CID 5274847

3-(6-bromohexoxy)-2,4-dimethyl-2h-thiophen-5-one

Structural Information

Molecular Formula
C12H19BrO2S
SMILES
CC1C(=C(C(=O)S1)C)OCCCCCCBr
InChI
InChI=1S/C12H19BrO2S/c1-9-11(10(2)16-12(9)14)15-8-6-4-3-5-7-13/h10H,3-8H2,1-2H3
InChIKey
KZORHCNITGYDHC-UHFFFAOYSA-N
Compound name
3-(6-bromohexoxy)-2,4-dimethyl-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.0289 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.03618 158.2
[M+Na]+ 329.01812 170.1
[M-H]- 305.02162 164.7
[M+NH4]+ 324.06272 180.1
[M+K]+ 344.99206 158.1
[M+H-H2O]+ 289.02616 158.6
[M+HCOO]- 351.02710 174.3
[M+CH3COO]- 365.04275 200.4
[M+Na-2H]- 327.00357 158.4
[M]+ 306.02835 182.2
[M]- 306.02945 182.2
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.