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

1
Patents

203.94221 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.94949 128.1
[M+Na]+ 226.93143 142.1
[M-H]- 202.93493 134.9
[M+NH4]+ 221.97603 149.5
[M+K]+ 242.90537 132.8
[M+H-H2O]+ 186.93947 129.0
[M+HCOO]- 248.94041 149.5
[M+CH3COO]- 262.95606 179.2
[M+Na-2H]- 224.91688 137.3
[M]+ 203.94166 148.9
[M]- 203.94276 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