CID 3080101

Brn 3624857

Structural Information

Molecular Formula
C14H11Br3O4
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)C(O2)(C(C(=O)OC)Br)Br)Br
InChI
InChI=1S/C14H11Br3O4/c1-7-3-5-8(6-4-7)10-9(15)12(18)14(17,21-10)11(16)13(19)20-2/h3-6,11H,1-2H3
InChIKey
SIFAGRYRFUCLGG-UHFFFAOYSA-N
Compound name
methyl 2-bromo-2-[2,4-dibromo-5-(4-methylphenyl)-3-oxofuran-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.82074 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.82802 175.4
[M+Na]+ 502.80996 167.5
[M+NH4]+ 497.85456 176.1
[M+K]+ 518.78390 175.8
[M-H]- 478.81346 177.1
[M+Na-2H]- 500.79541 175.3
[M]+ 479.82019 174.6
[M]- 479.82129 174.6
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.