CID 145874719

2375269-69-3

Structural Information

Molecular Formula
C13H16F3N3O3
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=NNC2=O)C(F)(F)F
InChI
InChI=1S/C13H16F3N3O3/c1-12(2,3)22-11(21)19-5-4-7-8(6-19)9(13(14,15)16)17-18-10(7)20/h4-6H2,1-3H3,(H,18,20)
InChIKey
ASMGRVGLIZSMKS-UHFFFAOYSA-N
Compound name
tert-butyl 1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.11438 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12166 172.9
[M+Na]+ 342.10360 181.6
[M-H]- 318.10710 168.3
[M+NH4]+ 337.14820 184.0
[M+K]+ 358.07754 177.5
[M+H-H2O]+ 302.11164 163.0
[M+HCOO]- 364.11258 181.0
[M+CH3COO]- 378.12823 202.6
[M+Na-2H]- 340.08905 176.5
[M]+ 319.11383 168.4
[M]- 319.11493 168.4
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.