CID 680940

Methyl 3-bromo-2-oxo-2h-pyran-5-carboxylate

Structural Information

Molecular Formula
C7H5BrO4
SMILES
COC(=O)C1=COC(=O)C(=C1)Br
InChI
InChI=1S/C7H5BrO4/c1-11-6(9)4-2-5(8)7(10)12-3-4/h2-3H,1H3
InChIKey
CGWCMWNFFICVFC-UHFFFAOYSA-N
Compound name
methyl 5-bromo-6-oxopyran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

231.93712 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.94440 133.8
[M+Na]+ 254.92634 146.9
[M-H]- 230.92984 141.5
[M+NH4]+ 249.97094 154.4
[M+K]+ 270.90028 138.7
[M+H-H2O]+ 214.93438 134.1
[M+HCOO]- 276.93532 155.8
[M+CH3COO]- 290.95097 184.7
[M+Na-2H]- 252.91179 142.4
[M]+ 231.93657 156.3
[M]- 231.93767 156.3
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

patents stripe