CID 87394910

5-(3-phenylprop-2-ynoyl)-1,3-dihydro-2-benzofuran-1,3-dione

Structural Information

Molecular Formula
C17H8O4
SMILES
C1=CC=C(C=C1)C#CC(=O)C2=CC3=C(C=C2)C(=O)OC3=O
InChI
InChI=1S/C17H8O4/c18-15(9-6-11-4-2-1-3-5-11)12-7-8-13-14(10-12)17(20)21-16(13)19/h1-5,7-8,10H
InChIKey
PIJHMKDKKSQWJW-UHFFFAOYSA-N
Compound name
5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

276.04227 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.04955 165.7
[M+Na]+ 299.03149 178.1
[M-H]- 275.03499 171.6
[M+NH4]+ 294.07609 181.1
[M+K]+ 315.00543 170.9
[M+H-H2O]+ 259.03953 153.0
[M+HCOO]- 321.04047 181.9
[M+CH3COO]- 335.05612 202.8
[M+Na-2H]- 297.01694 167.6
[M]+ 276.04172 162.0
[M]- 276.04282 162.0
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

patents stripe