CID 52921182

Schembl23941080

Structural Information

Molecular Formula
C5H3BrO3
SMILES
C1=COC(=O)C(=C1Br)O
InChI
InChI=1S/C5H3BrO3/c6-3-1-2-9-5(8)4(3)7/h1-2,7H
InChIKey
QNCQPKBVJYPAIE-UHFFFAOYSA-N
Compound name
4-bromo-3-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

189.92656 Da
Monoisotopic Mass

1.0
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

literature stripe

Patent stripe

patents stripe