CID 9818684

Sch00013

Structural Information

Molecular Formula
C18H20N4O2
SMILES
C1CC(=O)NN=C1C2=CCN(CC2)CC(C3=CC=C(C=C3)C#N)O
InChI
InChI=1S/C18H20N4O2/c19-11-13-1-3-15(4-2-13)17(23)12-22-9-7-14(8-10-22)16-5-6-18(24)21-20-16/h1-4,7,17,23H,5-6,8-10,12H2,(H,21,24)
InChIKey
BPEKLIDKLJZYOX-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

65
Patents

324.15863 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16591 182.0
[M+Na]+ 347.14785 193.4
[M+NH4]+ 342.19245 184.3
[M+K]+ 363.12179 183.8
[M-H]- 323.15135 177.3
[M+Na-2H]- 345.13330 185.1
[M]+ 324.15808 181.2
[M]- 324.15918 181.2
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