CID 70997

1204-21-3

Structural Information

Molecular Formula

C₁₀H₁₁BrO₃

SMILES

COC1=CC(=C(C=C1)OC)C(=O)CBr

InChI

InChI=1S/C10H11BrO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5H,6H2,1-2H3

InChIKey

RGQNFYVSEWDUEI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 466
Patents: 257.98917 Da
Monoisotopic Mass: 2.3
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]+	258.996446	145.8
[M+Na]+	280.978388	157.5
[M-H]-	256.981894	152.4
[M+NH4]+	276.022993	166.6
[M+K]+	296.952328	147.7
[M+H-H2O]+	240.986430	145.7
[M+HCOO]-	302.987371	167.3
[M+CH3COO]-	317.003021	192.5
[M+Na-2H]-	278.963836	151.9
[M]+	257.98862142	168.1
[M]-	257.98971858	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe