CID 391993

Nsc691782

Structural Information

Molecular Formula
C15H14O8
SMILES
COC(=O)C1=C(C(OC1=O)(CC2=CC=CC=C2)OO)C(=O)OC
InChI
InChI=1S/C15H14O8/c1-20-12(16)10-11(14(18)21-2)15(23-19,22-13(10)17)8-9-6-4-3-5-7-9/h3-7,19H,8H2,1-2H3
InChIKey
AXULXPISEVVHIP-UHFFFAOYSA-N
Compound name
dimethyl 2-benzyl-2-hydroperoxy-5-oxofuran-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.06888 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.07616 165.6
[M+Na]+ 345.05810 173.4
[M-H]- 321.06160 172.4
[M+NH4]+ 340.10270 181.3
[M+K]+ 361.03204 174.3
[M+H-H2O]+ 305.06614 160.0
[M+HCOO]- 367.06708 186.8
[M+CH3COO]- 381.08273 201.1
[M+Na-2H]- 343.04355 168.2
[M]+ 322.06833 172.9
[M]- 322.06943 172.9
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.