CID 3018921

3-(3,4-dichlorophenyl)-3-phenylpropionic acid

Structural Information

Molecular Formula
C15H12Cl2O2
SMILES
C1=CC=C(C=C1)C(CC(=O)O)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H12Cl2O2/c16-13-7-6-11(8-14(13)17)12(9-15(18)19)10-4-2-1-3-5-10/h1-8,12H,9H2,(H,18,19)
InChIKey
JRHMQMLBHSQASA-UHFFFAOYSA-N
Compound name
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

294.02142 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.02870 160.5
[M+Na]+ 317.01064 169.0
[M-H]- 293.01414 165.3
[M+NH4]+ 312.05524 176.4
[M+K]+ 332.98458 162.4
[M+H-H2O]+ 277.01868 155.2
[M+HCOO]- 339.01962 172.2
[M+CH3COO]- 353.03527 197.9
[M+Na-2H]- 314.99609 162.7
[M]+ 294.02087 163.5
[M]- 294.02197 163.5
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