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]+ 256.98079 145.4
[M+Na]+ 278.96273 156.6
[M-H]- 254.96623 150.7
[M+NH4]+ 274.00733 165.3
[M+K]+ 294.93667 145.7
[M+H-H2O]+ 238.97077 145.5
[M+HCOO]- 300.97171 164.6
[M+CH3COO]- 314.98736 190.1
[M+Na-2H]- 276.94818 149.8
[M]+ 255.97296 164.6
[M]- 255.97406 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