CID 71711064

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

Structural Information

Molecular Formula
C11H15N3O3
SMILES
CC(C)(C)OC(=O)N1CC2=CC(=O)NN=C2C1
InChI
InChI=1S/C11H15N3O3/c1-11(2,3)17-10(16)14-5-7-4-9(15)13-12-8(7)6-14/h4H,5-6H2,1-3H3,(H,13,15)
InChIKey
MLTOJIPVKVSXEM-UHFFFAOYSA-N
Compound name
tert-butyl 3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

237.11134 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.118616 154.5
[M+Na]+ 260.100558 163.4
[M-H]- 236.104064 154.2
[M+NH4]+ 255.145163 170.7
[M+K]+ 276.074498 160.8
[M+H-H2O]+ 220.108600 147.6
[M+HCOO]- 282.109541 170.5
[M+CH3COO]- 296.125191 186.8
[M+Na-2H]- 258.086006 158.9
[M]+ 237.11079142 155.2
[M]- 237.11188858 155.2
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

patents stripe