CID 13526627

Brn 5609401

Structural Information

Molecular Formula

C₂₁H₁₈N₄

SMILES

C1CCN(C1)C2=NC3=CC(=NN=C3C4=CC=CC=C42)C5=CC=CC=C5

InChI

InChI=1S/C21H18N4/c1-2-8-15(9-3-1)18-14-19-20(24-23-18)16-10-4-5-11-17(16)21(22-19)25-12-6-7-13-25/h1-5,8-11,14H,6-7,12-13H2

InChIKey

FRXHUKCFBXGFBN-UHFFFAOYSA-N

Compound name

3-phenyl-6-pyrrolidin-1-ylpyridazino[4,3-c]isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 326.15314 Da
Monoisotopic Mass: 4.1
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]+	327.16042	178.7
[M+Na]+	349.14236	187.7
[M-H]-	325.14586	184.6
[M+NH4]+	344.18696	190.1
[M+K]+	365.11630	179.2
[M+H-H2O]+	309.15040	165.9
[M+HCOO]-	371.15134	194.9
[M+CH3COO]-	385.16699	188.2
[M+Na-2H]-	347.12781	184.3
[M]+	326.15259	177.0
[M]-	326.15369	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe