CID 3596297

1-(5-chloro-2,4-dihydroxyphenyl)-1-propanone

Structural Information

Molecular Formula
C9H9ClO3
SMILES
CCC(=O)C1=CC(=C(C=C1O)O)Cl
InChI
InChI=1S/C9H9ClO3/c1-2-7(11)5-3-6(10)9(13)4-8(5)12/h3-4,12-13H,2H2,1H3
InChIKey
IWXKCDOEEOKRSN-UHFFFAOYSA-N
Compound name
1-(5-chloro-2,4-dihydroxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

200.02402 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.031296 136.7
[M+Na]+ 223.013238 146.8
[M-H]- 199.016744 138.6
[M+NH4]+ 218.057843 156.1
[M+K]+ 238.987178 142.7
[M+H-H2O]+ 183.021280 133.1
[M+HCOO]- 245.022221 153.7
[M+CH3COO]- 259.037871 179.6
[M+Na-2H]- 220.998686 140.3
[M]+ 200.02347142 139.1
[M]- 200.02456858 139.1
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