CID 13526633

96825-90-0

Structural Information

Molecular Formula

C₂₂H₂₀N₄O

SMILES

COC1=CC=C(C=C1)C2=NN=C3C4=CC=CC=C4C(=NC3=C2)N5CCCC5

InChI

InChI=1S/C22H20N4O/c1-27-16-10-8-15(9-11-16)19-14-20-21(25-24-19)17-6-2-3-7-18(17)22(23-20)26-12-4-5-13-26/h2-3,6-11,14H,4-5,12-13H2,1H3

InChIKey

OEKRRNONKYUCFF-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-6-pyrrolidin-1-ylpyridazino[4,3-c]isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 356.1637 Da
Monoisotopic Mass: 4.0
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]+	357.170976	187.3
[M+Na]+	379.152918	196.5
[M-H]-	355.156424	193.5
[M+NH4]+	374.197523	197.6
[M+K]+	395.126858	188.5
[M+H-H2O]+	339.160960	174.4
[M+HCOO]-	401.161901	203.3
[M+CH3COO]-	415.177551	196.5
[M+Na-2H]-	377.138366	191.6
[M]+	356.16315142	187.6
[M]-	356.16424858	187.6

Literature stripe

literature stripe

Patent stripe

patents stripe