CID 118337095

5-bromo-1-ethoxyisoquinoline

Structural Information

Molecular Formula

C₁₁H₁₀BrNO

SMILES

CCOC1=NC=CC2=C1C=CC=C2Br

InChI

InChI=1S/C11H10BrNO/c1-2-14-11-9-4-3-5-10(12)8(9)6-7-13-11/h3-7H,2H2,1H3

InChIKey

VIKBAESKXQNKBQ-UHFFFAOYSA-N

Compound name

5-bromo-1-ethoxyisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 250.99458 Da
Monoisotopic Mass: 3.5
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]+	252.00186	145.3
[M+Na]+	273.98380	157.9
[M-H]-	249.98730	151.4
[M+NH4]+	269.02840	166.3
[M+K]+	289.95774	146.8
[M+H-H2O]+	233.99184	145.0
[M+HCOO]-	295.99278	165.6
[M+CH3COO]-	310.00843	191.6
[M+Na-2H]-	271.96925	155.1
[M]+	250.99403	165.9
[M]-	250.99513	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe