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]+ 298.99135 155.2
[M+Na]+ 320.97329 166.3
[M-H]- 296.97679 165.1
[M+NH4]+ 316.01789 173.1
[M+K]+ 336.94723 157.2
[M+H-H2O]+ 280.98133 154.6
[M+HCOO]- 342.98227 173.8
[M+CH3COO]- 356.99792 197.9
[M+Na-2H]- 318.95874 160.5
[M]+ 297.98352 174.5
[M]- 297.98462 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.