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

11
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

literature stripe

Patent stripe

patents stripe