CID 4577571

65897-66-7

Structural Information

Molecular Formula
C10H9ClO3
SMILES
CC(=O)CC(=O)C1=C(C=CC(=C1)Cl)O
InChI
InChI=1S/C10H9ClO3/c1-6(12)4-10(14)8-5-7(11)2-3-9(8)13/h2-3,5,13H,4H2,1H3
InChIKey
DPZZGIRQJCKZAU-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-hydroxyphenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

212.02402 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.031296 139.7
[M+Na]+ 235.013238 149.0
[M-H]- 211.016744 142.6
[M+NH4]+ 230.057843 159.0
[M+K]+ 250.987178 145.3
[M+H-H2O]+ 195.021280 135.6
[M+HCOO]- 257.022221 157.2
[M+CH3COO]- 271.037871 183.9
[M+Na-2H]- 232.998686 142.9
[M]+ 212.02347142 142.7
[M]- 212.02456858 142.7
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