CID 391991

Nsc691780

Structural Information

Molecular Formula
C12H10O6
SMILES
COC(=O)C1=CC(=O)OC1(C2=CC=CC=C2)OO
InChI
InChI=1S/C12H10O6/c1-16-11(14)9-7-10(13)17-12(9,18-15)8-5-3-2-4-6-8/h2-7,15H,1H3
InChIKey
BCILQSGYQQGGLU-UHFFFAOYSA-N
Compound name
methyl 2-hydroperoxy-5-oxo-2-phenylfuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.04774 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05502 149.0
[M+Na]+ 273.03696 157.7
[M-H]- 249.04046 155.9
[M+NH4]+ 268.08156 167.7
[M+K]+ 289.01090 157.7
[M+H-H2O]+ 233.04500 143.7
[M+HCOO]- 295.04594 171.7
[M+CH3COO]- 309.06159 186.7
[M+Na-2H]- 271.02241 154.3
[M]+ 250.04719 153.3
[M]- 250.04829 153.3
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.