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]+ 213.03130 139.7
[M+Na]+ 235.01324 149.0
[M-H]- 211.01674 142.6
[M+NH4]+ 230.05784 159.0
[M+K]+ 250.98718 145.3
[M+H-H2O]+ 195.02128 135.6
[M+HCOO]- 257.02222 157.2
[M+CH3COO]- 271.03787 183.9
[M+Na-2H]- 232.99869 142.9
[M]+ 212.02347 142.7
[M]- 212.02457 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