CID 90237

4-aminoisoquinoline

Structural Information

Molecular Formula

C₉H₈N₂

SMILES

C1=CC=C2C(=C1)C=NC=C2N

InChI

InChI=1S/C9H8N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,10H2

InChIKey

ISIUXVGHQFJYHM-UHFFFAOYSA-N

Compound name

isoquinolin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 550
Patents: 144.06874 Da
Monoisotopic Mass: 1.4
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]+	145.07602	126.2
[M+Na]+	167.05796	135.3
[M-H]-	143.06146	129.3
[M+NH4]+	162.10256	147.1
[M+K]+	183.03190	132.0
[M+H-H2O]+	127.06600	119.7
[M+HCOO]-	189.06694	149.9
[M+CH3COO]-	203.08259	140.3
[M+Na-2H]-	165.04341	136.6
[M]+	144.06819	124.1
[M]-	144.06929	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe