CID 14239238

90841-64-8

Structural Information

Molecular Formula

C₁₀H₁₁BrO₃

SMILES

CC(=O)C1=CC(=C(C=C1OC)Br)OC

InChI

InChI=1S/C10H11BrO3/c1-6(12)7-4-10(14-3)8(11)5-9(7)13-2/h4-5H,1-3H3

InChIKey

PXIBOMTVNQIFET-UHFFFAOYSA-N

Compound name

1-(4-bromo-2,5-dimethoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 257.98917 Da
Monoisotopic Mass: 2.2
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]+	258.99645	144.7
[M+Na]+	280.97839	157.2
[M-H]-	256.98189	151.6
[M+NH4]+	276.02299	165.8
[M+K]+	296.95233	147.5
[M+H-H2O]+	240.98643	144.8
[M+HCOO]-	302.98737	166.2
[M+CH3COO]-	317.00302	193.6
[M+Na-2H]-	278.96384	150.2
[M]+	257.98862	167.4
[M]-	257.98972	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe