CID 391994

Nsc691783

Structural Information

Molecular Formula
C12H9BrO6
SMILES
COC(=O)C1=CC(=O)OC1(C2=CC=C(C=C2)Br)OO
InChI
InChI=1S/C12H9BrO6/c1-17-11(15)9-6-10(14)18-12(9,19-16)7-2-4-8(13)5-3-7/h2-6,16H,1H3
InChIKey
YGVJADOWJUYOJD-UHFFFAOYSA-N
Compound name
methyl 2-(4-bromophenyl)-2-hydroperoxy-5-oxofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.95825 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.96553 159.4
[M+Na]+ 350.94747 171.4
[M-H]- 326.95097 168.8
[M+NH4]+ 345.99207 178.8
[M+K]+ 366.92141 163.0
[M+H-H2O]+ 310.95551 160.2
[M+HCOO]- 372.95645 179.5
[M+CH3COO]- 386.97210 197.5
[M+Na-2H]- 348.93292 165.0
[M]+ 327.95770 182.5
[M]- 327.95880 182.5
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.