CID 75885

1-bromo-3,4,5-trimethoxybenzene

Structural Information

Molecular Formula

C₉H₁₁BrO₃

SMILES

COC1=CC(=CC(=C1OC)OC)Br

InChI

InChI=1S/C9H11BrO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,1-3H3

InChIKey

XAOOZMATJDXDQJ-UHFFFAOYSA-N

Compound name

5-bromo-1,2,3-trimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 567
Patents: 245.98917 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]+	246.99645	143.1
[M+Na]+	268.97839	147.1
[M+NH4]+	264.02299	147.8
[M+K]+	284.95233	147.2
[M-H]-	244.98189	143.5
[M+Na-2H]-	266.96384	146.5
[M]+	245.98862	142.6
[M]-	245.98972	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe