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]+ 323.076156 165.6
[M+Na]+ 345.058098 173.4
[M-H]- 321.061604 172.4
[M+NH4]+ 340.102703 181.3
[M+K]+ 361.032038 174.3
[M+H-H2O]+ 305.066140 160.0
[M+HCOO]- 367.067081 186.8
[M+CH3COO]- 381.082731 201.1
[M+Na-2H]- 343.043546 168.2
[M]+ 322.06833142 172.9
[M]- 322.06942858 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.