CID 200953

2-furyl phenylethynyl ketone

Structural Information

Molecular Formula
C13H8O2
SMILES
C1=CC=C(C=C1)C#CC(=O)C2=CC=CO2
InChI
InChI=1S/C13H8O2/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-7,10H
InChIKey
IHWHDROIZZMWLA-UHFFFAOYSA-N
Compound name
1-(furan-2-yl)-3-phenylprop-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

196.05243 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.05971 145.8
[M+Na]+ 219.04165 156.4
[M-H]- 195.04515 150.6
[M+NH4]+ 214.08625 163.0
[M+K]+ 235.01559 151.5
[M+H-H2O]+ 179.04969 133.1
[M+HCOO]- 241.05063 164.1
[M+CH3COO]- 255.06628 188.3
[M+Na-2H]- 217.02710 150.1
[M]+ 196.05188 141.0
[M]- 196.05298 141.0
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.