CID 3071914

139266-64-1

Structural Information

Molecular Formula
C13H12O5
SMILES
COOC(=O)CC1C(=O)C=C(O1)C2=CC=CC=C2
InChI
InChI=1S/C13H12O5/c1-16-18-13(15)8-12-10(14)7-11(17-12)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3
InChIKey
QMYSMYLDXOENQY-UHFFFAOYSA-N
Compound name
methyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06847 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.075746 151.4
[M+Na]+ 271.057688 159.2
[M-H]- 247.061194 159.2
[M+NH4]+ 266.102293 168.9
[M+K]+ 287.031628 159.1
[M+H-H2O]+ 231.065730 145.0
[M+HCOO]- 293.066671 175.0
[M+CH3COO]- 307.082321 190.4
[M+Na-2H]- 269.043136 155.1
[M]+ 248.06792142 156.0
[M]- 248.06901858 156.0
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.