CID 4383414

4-(4-chlorophenyl)-4-oxo-3-phenylbutanoic acid

Structural Information

Molecular Formula
C16H13ClO3
SMILES
C1=CC=C(C=C1)C(CC(=O)O)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H13ClO3/c17-13-8-6-12(7-9-13)16(20)14(10-15(18)19)11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,19)
InChIKey
OZWWBBUADNEKHF-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-4-oxo-3-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05533 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06261 162.1
[M+Na]+ 311.04455 168.7
[M-H]- 287.04805 167.2
[M+NH4]+ 306.08915 177.2
[M+K]+ 327.01849 163.7
[M+H-H2O]+ 271.05259 155.7
[M+HCOO]- 333.05353 177.9
[M+CH3COO]- 347.06918 197.4
[M+Na-2H]- 309.03000 164.0
[M]+ 288.05478 163.8
[M]- 288.05588 163.8
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.