CID 13526632

Brn 5620624

Structural Information

Molecular Formula
C21H18N4O
SMILES
COC1=CC=C(C=C1)C2=NN=C3C4=CC=CC=C4C(=NC3=C2)N5CCC5
InChI
InChI=1S/C21H18N4O/c1-26-15-9-7-14(8-10-15)18-13-19-20(24-23-18)16-5-2-3-6-17(16)21(22-19)25-11-4-12-25/h2-3,5-10,13H,4,11-12H2,1H3
InChIKey
ISRFFUUSKJOMHT-UHFFFAOYSA-N
Compound name
6-(azetidin-1-yl)-3-(4-methoxyphenyl)pyridazino[4,3-c]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

342.14807 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15535 181.6
[M+Na]+ 365.13729 191.0
[M-H]- 341.14079 187.0
[M+NH4]+ 360.18189 184.9
[M+K]+ 381.11123 186.6
[M+H-H2O]+ 325.14533 163.3
[M+HCOO]- 387.14627 196.9
[M+CH3COO]- 401.16192 190.6
[M+Na-2H]- 363.12274 189.0
[M]+ 342.14752 191.5
[M]- 342.14862 191.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe