CID 13625434

52806-46-9

Structural Information

Molecular Formula

C₉H₁₁BrO₂

SMILES

CC1=CC(=C(C=C1Br)OC)OC

InChI

InChI=1S/C9H11BrO2/c1-6-4-8(11-2)9(12-3)5-7(6)10/h4-5H,1-3H3

InChIKey

KVLMMRAXLYFCNY-UHFFFAOYSA-N

Compound name

1-bromo-4,5-dimethoxy-2-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 229.99425 Da
Monoisotopic Mass: 2.9
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]+	231.00153	139.6
[M+Na]+	252.98347	144.1
[M+NH4]+	248.02807	144.9
[M+K]+	268.95741	143.8
[M-H]-	228.98697	140.6
[M+Na-2H]-	250.96892	143.5
[M]+	229.99370	139.4
[M]-	229.99480	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe