CID 3071916

Brn 5441763

Structural Information

Molecular Formula
C13H11BrO5
SMILES
COOC(=O)CC1C(=O)C=C(O1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C13H11BrO5/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
RANPSRQPSMKZCI-UHFFFAOYSA-N
Compound name
methyl 2-[5-(4-bromophenyl)-3-oxofuran-2-yl]ethaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.979 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.98628 163.8
[M+Na]+ 348.96822 175.2
[M-H]- 324.97172 174.0
[M+NH4]+ 344.01282 182.2
[M+K]+ 364.94216 166.6
[M+H-H2O]+ 308.97626 163.4
[M+HCOO]- 370.97720 184.8
[M+CH3COO]- 384.99285 200.9
[M+Na-2H]- 346.95367 167.6
[M]+ 325.97845 187.0
[M]- 325.97955 187.0
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.