CID 21527107

1-bromo-6,7-dimethoxyisoquinoline

Structural Information

Molecular Formula

C₁₁H₁₀BrNO₂

SMILES

COC1=C(C=C2C(=C1)C=CN=C2Br)OC

InChI

InChI=1S/C11H10BrNO2/c1-14-9-5-7-3-4-13-11(12)8(7)6-10(9)15-2/h3-6H,1-2H3

InChIKey

XJERWSWRQPHTIK-UHFFFAOYSA-N

Compound name

1-bromo-6,7-dimethoxyisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 266.9895 Da
Monoisotopic Mass: 3.1
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]+	267.996776	147.8
[M+Na]+	289.978718	161.1
[M-H]-	265.982224	154.3
[M+NH4]+	285.023323	168.3
[M+K]+	305.952658	150.6
[M+H-H2O]+	249.986760	147.3
[M+HCOO]-	311.987701	168.2
[M+CH3COO]-	326.003351	194.6
[M+Na-2H]-	287.964166	156.9
[M]+	266.98895142	170.1
[M]-	266.99004858	170.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe