CID 3073478

Brn 5441531

Structural Information

Molecular Formula
C14H11BrO4
SMILES
CC1=CC=C(C=C1)C2=CC(=O)/C(=C(\C(=O)OC)/Br)/O2
InChI
InChI=1S/C14H11BrO4/c1-8-3-5-9(6-4-8)11-7-10(16)13(19-11)12(15)14(17)18-2/h3-7H,1-2H3/b13-12-
InChIKey
REWJIKAWYZCPFX-SEYXRHQNSA-N
Compound name
methyl (2Z)-2-bromo-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.98407 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.99135 165.3
[M+Na]+ 344.97329 176.6
[M-H]- 320.97679 175.5
[M+NH4]+ 340.01789 183.8
[M+K]+ 360.94723 167.0
[M+H-H2O]+ 304.98133 165.1
[M+HCOO]- 366.98227 185.0
[M+CH3COO]- 380.99792 201.2
[M+Na-2H]- 342.95874 167.3
[M]+ 321.98352 186.1
[M]- 321.98462 186.1
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.