CID 461308

Schembl4652283

Structural Information

Molecular Formula
C17H16O5
SMILES
C1=CC(=CC=C1CCC(=O)O)C2=CC=C(C=C2)OCC(=O)O
InChI
InChI=1S/C17H16O5/c18-16(19)10-3-12-1-4-13(5-2-12)14-6-8-15(9-7-14)22-11-17(20)21/h1-2,4-9H,3,10-11H2,(H,18,19)(H,20,21)
InChIKey
PLGXNKHNKVCFHU-UHFFFAOYSA-N
Compound name
3-[4-[4-(carboxymethoxy)phenyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

300.09976 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10704 167.4
[M+Na]+ 323.08898 173.2
[M-H]- 299.09248 171.3
[M+NH4]+ 318.13358 180.5
[M+K]+ 339.06292 169.8
[M+H-H2O]+ 283.09702 159.7
[M+HCOO]- 345.09796 187.1
[M+CH3COO]- 359.11361 198.9
[M+Na-2H]- 321.07443 169.2
[M]+ 300.09921 169.1
[M]- 300.10031 169.1
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.