CID 3080101

2-furanacetic acid, 2,3-dihydro-5-(4-methylphenyl)-3-oxo-alpha,2,4-tribromo-, methyl ester

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 167.4
[M+Na]+ 502.80996 174.8
[M-H]- 478.81346 175.0
[M+NH4]+ 497.85456 180.7
[M+K]+ 518.78390 161.5
[M+H-H2O]+ 462.81800 182.4
[M+HCOO]- 524.81894 176.1
[M+CH3COO]- 538.83459 231.0
[M+Na-2H]- 500.79541 169.1
[M]+ 479.82019 210.3
[M]- 479.82129 210.3
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.