CID 588991

6-aminoisoquinoline

Structural Information

Molecular Formula

C₉H₈N₂

SMILES

C1=CC2=C(C=CN=C2)C=C1N

InChI

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

InChIKey

NGFCTYXFMDWFRQ-UHFFFAOYSA-N

Compound name

isoquinolin-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 943
Patents: 144.06874 Da
Monoisotopic Mass: 1.6
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]+	145.076016	126.2
[M+Na]+	167.057958	135.3
[M-H]-	143.061464	129.3
[M+NH4]+	162.102563	147.1
[M+K]+	183.031898	132.0
[M+H-H2O]+	127.066000	119.7
[M+HCOO]-	189.066941	149.9
[M+CH3COO]-	203.082591	140.3
[M+Na-2H]-	165.043406	136.6
[M]+	144.06819142	124.1
[M]-	144.06928858	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe