CID 3077178

Brn 5441762

Structural Information

Molecular Formula
C13H11ClO5
SMILES
COOC(=O)CC1C(=O)C=C(O1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H11ClO5/c1-17-19-13(16)7-12-10(15)6-11(18-12)8-2-4-9(14)5-3-8/h2-6,12H,7H2,1H3
InChIKey
XUYRSVNTPKKLKO-UHFFFAOYSA-N
Compound name
methyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.0295 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.03678 158.0
[M+Na]+ 305.01872 167.6
[M-H]- 281.02222 166.1
[M+NH4]+ 300.06332 175.4
[M+K]+ 320.99266 165.5
[M+H-H2O]+ 265.02676 152.5
[M+HCOO]- 327.02770 177.0
[M+CH3COO]- 341.04335 195.4
[M+Na-2H]- 303.00417 160.6
[M]+ 282.02895 165.1
[M]- 282.03005 165.1
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.