CID 58986478

4,4'-(ethyne-1,2-diyl)diphthalic anhydride

Structural Information

Molecular Formula
C18H6O6
SMILES
C1=CC2=C(C=C1C#CC3=CC4=C(C=C3)C(=O)OC4=O)C(=O)OC2=O
InChI
InChI=1S/C18H6O6/c19-15-11-5-3-9(7-13(11)17(21)23-15)1-2-10-4-6-12-14(8-10)18(22)24-16(12)20/h3-8H
InChIKey
XGZRRDYHYZLYIJ-UHFFFAOYSA-N
Compound name
5-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

211
Patents

318.01645 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.02373 171.0
[M+Na]+ 341.00567 186.2
[M-H]- 317.00917 179.0
[M+NH4]+ 336.05027 186.6
[M+K]+ 356.97961 178.7
[M+H-H2O]+ 301.01371 160.1
[M+HCOO]- 363.01465 186.5
[M+CH3COO]- 377.03030 182.8
[M+Na-2H]- 338.99112 172.0
[M]+ 318.01590 170.4
[M]- 318.01700 170.4
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