CID 4418433

207387-68-6

Structural Information

Molecular Formula
C10H9BrO3
SMILES
CC(=O)CC(=O)C1=C(C=CC(=C1)Br)O
InChI
InChI=1S/C10H9BrO3/c1-6(12)4-10(14)8-5-7(11)2-3-9(8)13/h2-3,5,13H,4H2,1H3
InChIKey
GCPQDUDCTCGTCZ-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-hydroxyphenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

255.97351 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.980786 145.4
[M+Na]+ 278.962728 156.6
[M-H]- 254.966234 150.7
[M+NH4]+ 274.007333 165.3
[M+K]+ 294.936668 145.7
[M+H-H2O]+ 238.970770 145.5
[M+HCOO]- 300.971711 164.6
[M+CH3COO]- 314.987361 190.1
[M+Na-2H]- 276.948176 149.8
[M]+ 255.97296142 164.6
[M]- 255.97405858 164.6
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