CID 12796541

3-bromo-5-hydroxy-4h-pyran-4-one

Structural Information

Molecular Formula
C5H3BrO3
SMILES
C1=C(C(=O)C(=CO1)Br)O
InChI
InChI=1S/C5H3BrO3/c6-3-1-9-2-4(7)5(3)8/h1-2,7H
InChIKey
WZAIXBNVCZNFLR-UHFFFAOYSA-N
Compound name
3-bromo-5-hydroxypyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

189.92656 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.933836 124.1
[M+Na]+ 212.915778 137.7
[M-H]- 188.919284 130.7
[M+NH4]+ 207.960383 145.7
[M+K]+ 228.889718 128.6
[M+H-H2O]+ 172.923820 125.0
[M+HCOO]- 234.924761 145.8
[M+CH3COO]- 248.940411 175.2
[M+Na-2H]- 210.901226 134.4
[M]+ 189.92601142 144.2
[M]- 189.92710858 144.2
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

patents stripe