CID 75681

3,3-bis(p-chlorophenyl)propionic acid

Structural Information

Molecular Formula
C15H12Cl2O2
SMILES
C1=CC(=CC=C1C(CC(=O)O)C2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H12Cl2O2/c16-12-5-1-10(2-6-12)14(9-15(18)19)11-3-7-13(17)8-4-11/h1-8,14H,9H2,(H,18,19)
InChIKey
USABTSSPDBXQKB-UHFFFAOYSA-N
Compound name
3,3-bis(4-chlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

294.02142 Da
Monoisotopic Mass

4.4
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

No literature data available for this compound.

Patent stripe

patents stripe