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 149.3
[M+Na]+ 235.03657 160.1
[M-H]- 211.04007 153.2
[M+NH4]+ 230.08117 165.4
[M+K]+ 251.01051 155.1
[M+H-H2O]+ 195.04461 136.9
[M+HCOO]- 257.04555 166.4
[M+CH3COO]- 271.06120 188.8
[M+Na-2H]- 233.02202 152.5
[M]+ 212.04680 144.4
[M]- 212.04790 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.