CID 217002

37989-06-3

Structural Information

Molecular Formula

C₁₃H₁₀N₂O

SMILES

C1=CC=C2C(=C1)C=C(N=C2N)C3=CC=CO3

InChI

InChI=1S/C13H10N2O/c14-13-10-5-2-1-4-9(10)8-11(15-13)12-6-3-7-16-12/h1-8H,(H2,14,15)

InChIKey

LWYZDRUEHBZBHK-UHFFFAOYSA-N

Compound name

3-(furan-2-yl)isoquinolin-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 210.07932 Da
Monoisotopic Mass: 2.5
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]+	211.08660	142.6
[M+Na]+	233.06854	153.3
[M-H]-	209.07204	150.2
[M+NH4]+	228.11314	161.3
[M+K]+	249.04248	149.7
[M+H-H2O]+	193.07658	135.2
[M+HCOO]-	255.07752	167.8
[M+CH3COO]-	269.09317	157.0
[M+Na-2H]-	231.05399	151.3
[M]+	210.07877	144.1
[M]-	210.07987	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe