CID 593970

3-(5-phenylfuran-2-yl)propanoic acid

Structural Information

Molecular Formula
C13H12O3
SMILES
C1=CC=C(C=C1)C2=CC=C(O2)CCC(=O)O
InChI
InChI=1S/C13H12O3/c14-13(15)9-7-11-6-8-12(16-11)10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,14,15)
InChIKey
JKBUDDSGMWGQDN-UHFFFAOYSA-N
Compound name
3-(5-phenylfuran-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

46
Patents

216.07864 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08592 146.4
[M+Na]+ 239.06786 153.8
[M-H]- 215.07136 152.7
[M+NH4]+ 234.11246 164.4
[M+K]+ 255.04180 151.9
[M+H-H2O]+ 199.07590 140.2
[M+HCOO]- 261.07684 169.3
[M+CH3COO]- 275.09249 183.6
[M+Na-2H]- 237.05331 151.0
[M]+ 216.07809 148.0
[M]- 216.07919 148.0
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