CID 300015

2-bromo-3,5-dimethoxytoluene

Structural Information

Molecular Formula

C₉H₁₁BrO₂

SMILES

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

InChI

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

InChIKey

RONRLLIJBQHXCI-UHFFFAOYSA-N

Compound name

2-bromo-1,5-dimethoxy-3-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 31
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]+	231.001526	138.8
[M+Na]+	252.983468	151.8
[M-H]-	228.986974	145.8
[M+NH4]+	248.028073	161.2
[M+K]+	268.957408	142.0
[M+H-H2O]+	212.991510	139.2
[M+HCOO]-	274.992451	161.1
[M+CH3COO]-	289.008101	188.9
[M+Na-2H]-	250.968916	146.0
[M]+	229.99370142	161.0
[M]-	229.99479858	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe