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: 5
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]+	267.99678	147.9
[M+Na]+	289.97872	153.4
[M+NH4]+	285.02332	153.2
[M+K]+	305.95266	152.4
[M-H]-	265.98222	149.0
[M+Na-2H]-	287.96417	152.1
[M]+	266.98895	147.9
[M]-	266.99005	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe