CID 391992

Nsc691781

Structural Information

Molecular Formula
C14H12O8
SMILES
COC(=O)C1=C(C(OC1=O)(C2=CC=CC=C2)OO)C(=O)OC
InChI
InChI=1S/C14H12O8/c1-19-11(15)9-10(13(17)20-2)14(22-18,21-12(9)16)8-6-4-3-5-7-8/h3-7,18H,1-2H3
InChIKey
BQAOTJGYUSQOPU-UHFFFAOYSA-N
Compound name
dimethyl 2-hydroperoxy-5-oxo-2-phenylfuran-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.05322 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.06050 160.9
[M+Na]+ 331.04244 169.2
[M-H]- 307.04594 167.9
[M+NH4]+ 326.08704 177.2
[M+K]+ 347.01638 170.3
[M+H-H2O]+ 291.05048 155.5
[M+HCOO]- 353.05142 182.4
[M+CH3COO]- 367.06707 198.1
[M+Na-2H]- 329.02789 164.0
[M]+ 308.05267 167.9
[M]- 308.05377 167.9
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.