CID 2771878

4428-36-8

Structural Information

Molecular Formula
C13H12O3
SMILES
C1=CC=C(C=C1)C(CC(=O)O)C2=CC=CO2
InChI
InChI=1S/C13H12O3/c14-13(15)9-11(12-7-4-8-16-12)10-5-2-1-3-6-10/h1-8,11H,9H2,(H,14,15)
InChIKey
SURWKZCXLRGYFM-UHFFFAOYSA-N
Compound name
3-(furan-2-yl)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

216.07864 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.085916 147.3
[M+Na]+ 239.067858 153.5
[M-H]- 215.071364 153.3
[M+NH4]+ 234.112463 165.0
[M+K]+ 255.041798 152.1
[M+H-H2O]+ 199.075900 141.0
[M+HCOO]- 261.076841 169.3
[M+CH3COO]- 275.092491 183.3
[M+Na-2H]- 237.053306 151.3
[M]+ 216.07809142 147.9
[M]- 216.07918858 147.9
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