CID 39870422

5-(2-phenylethynyl)furan-3-carboxylic acid

Structural Information

Molecular Formula
C13H8O3
SMILES
C1=CC=C(C=C1)C#CC2=CC(=CO2)C(=O)O
InChI
InChI=1S/C13H8O3/c14-13(15)11-8-12(16-9-11)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,14,15)
InChIKey
AAZNXBGLAHTTGA-UHFFFAOYSA-N
Compound name
5-(2-phenylethynyl)furan-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.04735 Da
Monoisotopic Mass

2.6
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.