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]+ 213.054626 149.3
[M+Na]+ 235.036568 160.1
[M-H]- 211.040074 153.2
[M+NH4]+ 230.081173 165.4
[M+K]+ 251.010508 155.1
[M+H-H2O]+ 195.044610 136.9
[M+HCOO]- 257.045551 166.4
[M+CH3COO]- 271.061201 188.8
[M+Na-2H]- 233.022016 152.5
[M]+ 212.04680142 144.4
[M]- 212.04789858 144.4
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.