CID 5200287

Tert-butyl 3-oxo-2h,3h,5h,6h,7h,8h-pyrido[4,3-c]pyridazine-6-carboxylate

Structural Information

Molecular Formula
C12H17N3O3
SMILES
CC(C)(C)OC(=O)N1CCC2=NNC(=O)C=C2C1
InChI
InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-5-4-9-8(7-15)6-10(16)14-13-9/h6H,4-5,7H2,1-3H3,(H,14,16)
InChIKey
CEWAOXZXQMSMQT-UHFFFAOYSA-N
Compound name
tert-butyl 3-oxo-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.127 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.134276 158.9
[M+Na]+ 274.116218 166.6
[M-H]- 250.119724 157.9
[M+NH4]+ 269.160823 172.6
[M+K]+ 290.090158 163.6
[M+H-H2O]+ 234.124260 151.2
[M+HCOO]- 296.125201 172.3
[M+CH3COO]- 310.140851 190.4
[M+Na-2H]- 272.101666 164.6
[M]+ 251.12645142 157.8
[M]- 251.12754858 157.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.