CID 252079

17059-59-5

Structural Information

Molecular Formula
C15H11ClO2
SMILES
C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H11ClO2/c16-13-8-6-12(7-9-13)15(18)10-14(17)11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
TYNRJXSHXIDFKH-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-phenylpropane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

890
Patents

258.04477 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.05205 154.7
[M+Na]+ 281.03399 162.6
[M-H]- 257.03749 161.3
[M+NH4]+ 276.07859 171.9
[M+K]+ 297.00793 157.5
[M+H-H2O]+ 241.04203 148.2
[M+HCOO]- 303.04297 173.1
[M+CH3COO]- 317.05862 194.0
[M+Na-2H]- 279.01944 158.7
[M]+ 258.04422 157.0
[M]- 258.04532 157.0
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