CID 2737138

130423-83-5

Structural Information

Molecular Formula
C13H8O3
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(O2)C(=O)O
InChI
InChI=1S/C13H8O3/c14-13(15)12-9-8-11(16-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,14,15)
InChIKey
HFYACYZCOUYIFR-UHFFFAOYSA-N
Compound name
5-(2-phenylethynyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

212.04735 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05463 146.6
[M+Na]+ 235.03657 159.0
[M+NH4]+ 230.08117 150.8
[M+K]+ 251.01051 151.7
[M-H]- 211.04007 142.0
[M+Na-2H]- 233.02202 150.2
[M]+ 212.04680 146.2
[M]- 212.04790 146.2
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