CID 22226545

366445-82-1

Structural Information

Molecular Formula

C₁₀H₈BrNO

SMILES

COC1=C(C2=C(C=C1)C=NC=C2)Br

InChI

InChI=1S/C10H8BrNO/c1-13-9-3-2-7-6-12-5-4-8(7)10(9)11/h2-6H,1H3

InChIKey

UHAJOUKNSQWSDL-UHFFFAOYSA-N

Compound name

5-bromo-6-methoxyisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 60
Patents: 236.97893 Da
Monoisotopic Mass: 2.8
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]+	237.986206	140.6
[M+Na]+	259.968148	153.6
[M-H]-	235.971654	146.9
[M+NH4]+	255.012753	162.1
[M+K]+	275.942088	142.8
[M+H-H2O]+	219.976190	140.5
[M+HCOO]-	281.977131	161.2
[M+CH3COO]-	295.992781	188.8
[M+Na-2H]-	257.953596	150.9
[M]+	236.97838142	160.9
[M]-	236.97947858	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe