CID 648952

Ethyl 5-cyano-4-methyl-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate

Structural Information

Molecular Formula
C15H13N3O3
SMILES
CCOC(=O)C1=NN(C(=O)C(=C1C)C#N)C2=CC=CC=C2
InChI
InChI=1S/C15H13N3O3/c1-3-21-15(20)13-10(2)12(9-16)14(19)18(17-13)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3
InChIKey
PEPXEKVWZCZSGF-UHFFFAOYSA-N
Compound name
ethyl 5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

283.0957 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.10298 163.2
[M+Na]+ 306.08492 174.3
[M-H]- 282.08842 166.2
[M+NH4]+ 301.12952 174.7
[M+K]+ 322.05886 169.9
[M+H-H2O]+ 266.09296 147.4
[M+HCOO]- 328.09390 180.6
[M+CH3COO]- 342.10955 211.2
[M+Na-2H]- 304.07037 166.0
[M]+ 283.09515 161.2
[M]- 283.09625 161.2
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