CID 203725

Brn 1572014

Structural Information

Molecular Formula
C15H8O2
SMILES
C1=CC=C(C=C1)C#CC#CC(=O)C2=CC=CO2
InChI
InChI=1S/C15H8O2/c16-14(15-11-6-12-17-15)10-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,11-12H
InChIKey
FMHJKIPYVVISMR-UHFFFAOYSA-N
Compound name
1-(furan-2-yl)-5-phenylpenta-2,4-diyn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.05243 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05971 164.0
[M+Na]+ 243.04165 175.2
[M-H]- 219.04515 167.1
[M+NH4]+ 238.08625 175.7
[M+K]+ 259.01559 167.7
[M+H-H2O]+ 203.04969 148.5
[M+HCOO]- 265.05063 173.5
[M+CH3COO]- 279.06628 171.1
[M+Na-2H]- 241.02710 164.4
[M]+ 220.05188 155.6
[M]- 220.05298 155.6
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.