CID 724088

5067-25-4

Structural Information

Molecular Formula
C15H11ClO3
SMILES
C1=CC=C(C=C1)C(=O)CC(=O)C2=C(C=CC(=C2)Cl)O
InChI
InChI=1S/C15H11ClO3/c16-11-6-7-13(17)12(8-11)15(19)9-14(18)10-4-2-1-3-5-10/h1-8,17H,9H2
InChIKey
VOVLKGWYQQCQHB-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-hydroxyphenyl)-3-phenylpropane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

14
Patents

274.03967 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.04695 157.3
[M+Na]+ 297.02889 165.6
[M-H]- 273.03239 163.0
[M+NH4]+ 292.07349 173.4
[M+K]+ 313.00283 160.4
[M+H-H2O]+ 257.03693 151.2
[M+HCOO]- 319.03787 174.4
[M+CH3COO]- 333.05352 194.7
[M+Na-2H]- 295.01434 160.3
[M]+ 274.03912 159.7
[M]- 274.04022 159.7
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