CID 3071908

139266-54-9

Structural Information

Molecular Formula
C14H11Br3O5
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C(O2)(C(C(=O)OC)Br)Br)Br
InChI
InChI=1S/C14H11Br3O5/c1-20-8-5-3-7(4-6-8)10-9(15)12(18)14(17,22-10)11(16)13(19)21-2/h3-6,11H,1-2H3
InChIKey
SKVDOZXTCSIXIN-UHFFFAOYSA-N
Compound name
methyl 2-bromo-2-[2,4-dibromo-5-(4-methoxyphenyl)-3-oxofuran-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.81567 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.82295 168.3
[M+Na]+ 518.80489 175.5
[M-H]- 494.80839 175.9
[M+NH4]+ 513.84949 181.2
[M+K]+ 534.77883 162.6
[M+H-H2O]+ 478.81293 183.2
[M+HCOO]- 540.81387 177.1
[M+CH3COO]- 554.82952 232.2
[M+Na-2H]- 516.79034 170.1
[M]+ 495.81512 211.9
[M]- 495.81622 211.9
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.