CID 10356116

2-(4-chlorophenoxy)-3-phenylpropanoic acid

Structural Information

Molecular Formula
C15H13ClO3
SMILES
C1=CC=C(C=C1)CC(C(=O)O)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)
InChIKey
CPBLTMSKPQDJPW-UHFFFAOYSA-N
Compound name
2-(4-chlorophenoxy)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

10
Patents

276.05533 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.062606 159.0
[M+Na]+ 299.044548 166.1
[M-H]- 275.048054 164.2
[M+NH4]+ 294.089153 174.8
[M+K]+ 315.018488 161.3
[M+H-H2O]+ 259.052590 152.5
[M+HCOO]- 321.053531 175.9
[M+CH3COO]- 335.069181 194.3
[M+Na-2H]- 297.029996 162.6
[M]+ 276.05478142 161.6
[M]- 276.05587858 161.6
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