CID 3054480

71315-06-5

Structural Information

Molecular Formula
C21H17ClO3
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(CC(=O)O)(C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C21H17ClO3/c22-19-12-10-18(11-13-19)21(25,14-20(23)24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13,25H,14H2,(H,23,24)
InChIKey
UOBZVFNKWOMGOW-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0866 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09388 180.9
[M+Na]+ 375.07582 187.7
[M-H]- 351.07932 187.9
[M+NH4]+ 370.12042 192.7
[M+K]+ 391.04976 180.7
[M+H-H2O]+ 335.08386 173.2
[M+HCOO]- 397.08480 194.9
[M+CH3COO]- 411.10045 206.6
[M+Na-2H]- 373.06127 184.6
[M]+ 352.08605 181.8
[M]- 352.08715 181.8
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.