CID 99626

53661-19-1

Structural Information

Molecular Formula

C₁₀H₁₁N₃

SMILES

C1CCC2=C(C(=NC=C2C1)N)C#N

InChI

InChI=1S/C10H11N3/c11-5-9-8-4-2-1-3-7(8)6-13-10(9)12/h6H,1-4H2,(H2,12,13)

InChIKey

KBLVALNQDHHHHA-UHFFFAOYSA-N

Compound name

3-amino-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 9
Patents: 173.09529 Da
Monoisotopic Mass: 2.2
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]+	174.10257	142.5
[M+Na]+	196.08451	154.4
[M+NH4]+	191.12911	148.2
[M+K]+	212.05845	144.3
[M-H]-	172.08801	138.2
[M+Na-2H]-	194.06996	145.9
[M]+	173.09474	142.1
[M]-	173.09584	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe