CID 3071915

139266-65-2

Structural Information

Molecular Formula
C14H14O5
SMILES
CC1=CC=C(C=C1)C2=CC(=O)C(O2)CC(=O)OOC
InChI
InChI=1S/C14H14O5/c1-9-3-5-10(6-4-9)12-7-11(15)13(18-12)8-14(16)19-17-2/h3-7,13H,8H2,1-2H3
InChIKey
MFLXSEBIOBDWRU-UHFFFAOYSA-N
Compound name
methyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.08414 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09142 155.5
[M+Na]+ 285.07336 163.8
[M-H]- 261.07686 163.5
[M+NH4]+ 280.11796 172.8
[M+K]+ 301.04730 163.5
[M+H-H2O]+ 245.08140 149.2
[M+HCOO]- 307.08234 178.8
[M+CH3COO]- 321.09799 194.7
[M+Na-2H]- 283.05881 158.0
[M]+ 262.08359 160.9
[M]- 262.08469 160.9
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.