CID 165993176

4-(3-bromo-4-methoxyphenyl)oxane-2,6-dione

Structural Information

Molecular Formula
C12H11BrO4
SMILES
COC1=C(C=C(C=C1)C2CC(=O)OC(=O)C2)Br
InChI
InChI=1S/C12H11BrO4/c1-16-10-3-2-7(4-9(10)13)8-5-11(14)17-12(15)6-8/h2-4,8H,5-6H2,1H3
InChIKey
QHFJHIAIBOGZBG-UHFFFAOYSA-N
Compound name
4-(3-bromo-4-methoxyphenyl)oxane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.98407 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.991346 155.2
[M+Na]+ 320.973288 166.3
[M-H]- 296.976794 165.1
[M+NH4]+ 316.017893 173.1
[M+K]+ 336.947228 157.2
[M+H-H2O]+ 280.981330 154.6
[M+HCOO]- 342.982271 173.8
[M+CH3COO]- 356.997921 197.9
[M+Na-2H]- 318.958736 160.5
[M]+ 297.98352142 174.5
[M]- 297.98461858 174.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.