CID 3020844

4-chloro-2',4',6'-trihydroxybutyrophenone

Structural Information

Molecular Formula
C10H11ClO4
SMILES
C1=C(C=C(C(=C1O)C(=O)CCCCl)O)O
InChI
InChI=1S/C10H11ClO4/c11-3-1-2-7(13)10-8(14)4-6(12)5-9(10)15/h4-5,12,14-15H,1-3H2
InChIKey
PNKGFYFCYXMKCN-UHFFFAOYSA-N
Compound name
4-chloro-1-(2,4,6-trihydroxyphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.03459 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04187 144.6
[M+Na]+ 253.02381 153.7
[M-H]- 229.02731 144.9
[M+NH4]+ 248.06841 162.0
[M+K]+ 268.99775 149.1
[M+H-H2O]+ 213.03185 140.8
[M+HCOO]- 275.03279 160.0
[M+CH3COO]- 289.04844 182.3
[M+Na-2H]- 251.00926 147.3
[M]+ 230.03404 147.0
[M]- 230.03514 147.0
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

No patent data available for this compound.