CID 21862655

Isoquinoline-1,7-diamine

Structural Information

Molecular Formula

C₉H₉N₃

SMILES

C1=CC(=CC2=C1C=CN=C2N)N

InChI

InChI=1S/C9H9N3/c10-7-2-1-6-3-4-12-9(11)8(6)5-7/h1-5H,10H2,(H2,11,12)

InChIKey

PUIYPHIFMLGHFX-UHFFFAOYSA-N

Compound name

isoquinoline-1,7-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 21
Patents: 159.07965 Da
Monoisotopic Mass: 1.2
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]+	160.08693	130.5
[M+Na]+	182.06887	143.9
[M+NH4]+	177.11347	139.9
[M+K]+	198.04281	137.2
[M-H]-	158.07237	134.5
[M+Na-2H]-	180.05432	138.4
[M]+	159.07910	133.5
[M]-	159.08020	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe