CID 4205038

19419-31-9

Structural Information

Molecular Formula

C₁₂H₁₁BrO₄

SMILES

COC1=CC=C(C=C1)C2(C(=CC(=O)O2)Br)OC

InChI

InChI=1S/C12H11BrO4/c1-15-9-5-3-8(4-6-9)12(16-2)10(13)7-11(14)17-12/h3-7H,1-2H3

InChIKey

BOYWLVCZPLVGCU-UHFFFAOYSA-N

Compound name

4-bromo-5-methoxy-5-(4-methoxyphenyl)furan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 297.98407 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	298.991346	154.7
[M+Na]+	320.973288	167.7
[M-H]-	296.976794	165.4
[M+NH4]+	316.017893	176.4
[M+K]+	336.947228	159.1
[M+H-H2O]+	280.981330	155.6
[M+HCOO]-	342.982271	176.8
[M+CH3COO]-	356.997921	196.2
[M+Na-2H]-	318.958736	161.6
[M]+	297.98352142	178.2
[M]-	297.98461858	178.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe