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 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

literature stripe

Patent stripe

patents stripe