CID 12018692

(isoquinolin-4-yl)methanamine

Structural Information

Molecular Formula

C₁₀H₁₀N₂

SMILES

C1=CC=C2C(=C1)C=NC=C2CN

InChI

InChI=1S/C10H10N2/c11-5-9-7-12-6-8-3-1-2-4-10(8)9/h1-4,6-7H,5,11H2

InChIKey

ZTMHEIRKNHCJEG-UHFFFAOYSA-N

Compound name

isoquinolin-4-ylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 158.0844 Da
Monoisotopic Mass: 1.0
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]+	159.091676	130.8
[M+Na]+	181.073618	139.5
[M-H]-	157.077124	133.8
[M+NH4]+	176.118223	151.2
[M+K]+	197.047558	135.9
[M+H-H2O]+	141.081660	124.1
[M+HCOO]-	203.082601	154.2
[M+CH3COO]-	217.098251	144.5
[M+Na-2H]-	179.059066	140.7
[M]+	158.08385142	129.1
[M]-	158.08494858	129.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe