CID 12796541

95790-60-6

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

12
Patents

189.92656 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.93384 124.1
[M+Na]+ 212.91578 137.7
[M-H]- 188.91928 130.7
[M+NH4]+ 207.96038 145.7
[M+K]+ 228.88972 128.6
[M+H-H2O]+ 172.92382 125.0
[M+HCOO]- 234.92476 145.8
[M+CH3COO]- 248.94041 175.2
[M+Na-2H]- 210.90123 134.4
[M]+ 189.92601 144.2
[M]- 189.92711 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