CID 11053989

4-phenylethynylphthalic anhydride

Structural Information

Molecular Formula
C16H8O3
SMILES
C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)C(=O)OC3=O
InChI
InChI=1S/C16H8O3/c17-15-13-9-8-12(10-14(13)16(18)19-15)7-6-11-4-2-1-3-5-11/h1-5,8-10H
InChIKey
UPGRRPUXXWPEMV-UHFFFAOYSA-N
Compound name
5-(2-phenylethynyl)-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1622
Patents

248.04735 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.05463 158.0
[M+Na]+ 271.03657 171.1
[M-H]- 247.04007 164.0
[M+NH4]+ 266.08117 174.7
[M+K]+ 287.01051 163.5
[M+H-H2O]+ 231.04461 145.5
[M+HCOO]- 293.04555 175.2
[M+CH3COO]- 307.06120 169.7
[M+Na-2H]- 269.02202 161.5
[M]+ 248.04680 154.0
[M]- 248.04790 154.0
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