CID 2825971

16691-79-5

Structural Information

Molecular Formula
C21H16O5
SMILES
COC(=O)C1=C(C(=C(C1=O)C(=O)OC)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H16O5/c1-25-20(23)17-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)18(19(17)22)21(24)26-2/h3-12H,1-2H3
InChIKey
NTXFYWYVVGMAGT-UHFFFAOYSA-N
Compound name
dimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

348.09976 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10704 179.7
[M+Na]+ 371.08898 187.8
[M-H]- 347.09248 190.4
[M+NH4]+ 366.13358 194.3
[M+K]+ 387.06292 184.6
[M+H-H2O]+ 331.09702 171.4
[M+HCOO]- 393.09796 203.3
[M+CH3COO]- 407.11361 211.8
[M+Na-2H]- 369.07443 178.8
[M]+ 348.09921 184.5
[M]- 348.10031 184.5
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