CID 54713340

3-bromo-4-hydroxy-6-methyl-2h-pyran-2-one

Structural Information

Molecular Formula
C6H5BrO3
SMILES
CC1=CC(=C(C(=O)O1)Br)O
InChI
InChI=1S/C6H5BrO3/c1-3-2-4(8)5(7)6(9)10-3/h2,8H,1H3
InChIKey
UXDAQTASWKDWCF-UHFFFAOYSA-N
Compound name
3-bromo-4-hydroxy-6-methylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.94221 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.949486 128.1
[M+Na]+ 226.931428 142.1
[M-H]- 202.934934 134.9
[M+NH4]+ 221.976033 149.5
[M+K]+ 242.905368 132.8
[M+H-H2O]+ 186.939470 129.0
[M+HCOO]- 248.940411 149.5
[M+CH3COO]- 262.956061 179.2
[M+Na-2H]- 224.916876 137.3
[M]+ 203.94166142 148.9
[M]- 203.94275858 148.9
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