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 176.6
[M+Na]+ 347.14785 182.4
[M-H]- 323.15135 176.4
[M+NH4]+ 342.19245 182.9
[M+K]+ 363.12179 174.8
[M+H-H2O]+ 307.15589 159.3
[M+HCOO]- 369.15683 184.7
[M+CH3COO]- 383.17248 182.2
[M+Na-2H]- 345.13330 176.6
[M]+ 324.15808 164.2
[M]- 324.15918 164.2
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