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]+ 249.07575 151.4
[M+Na]+ 271.05769 159.2
[M-H]- 247.06119 159.2
[M+NH4]+ 266.10229 168.9
[M+K]+ 287.03163 159.1
[M+H-H2O]+ 231.06573 145.0
[M+HCOO]- 293.06667 175.0
[M+CH3COO]- 307.08232 190.4
[M+Na-2H]- 269.04314 155.1
[M]+ 248.06792 156.0
[M]- 248.06902 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.