CID 736164

1-(5-chloro-2-hydroxy-4-methylphenyl)-3-phenyl-1,3-propanedione

Structural Information

Molecular Formula
C16H13ClO3
SMILES
CC1=CC(=C(C=C1Cl)C(=O)CC(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C16H13ClO3/c1-10-7-15(19)12(8-13(10)17)16(20)9-14(18)11-5-3-2-4-6-11/h2-8,19H,9H2,1H3
InChIKey
XNOUEBNIOPXNAO-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-hydroxy-4-methylphenyl)-3-phenylpropane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

288.05533 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06261 161.3
[M+Na]+ 311.04455 170.1
[M-H]- 287.04805 167.1
[M+NH4]+ 306.08915 177.2
[M+K]+ 327.01849 164.7
[M+H-H2O]+ 271.05259 155.2
[M+HCOO]- 333.05353 178.1
[M+CH3COO]- 347.06918 198.9
[M+Na-2H]- 309.03000 163.0
[M]+ 288.05478 164.4
[M]- 288.05588 164.4
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