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

1
Patents

237.11134 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.11862 154.5
[M+Na]+ 260.10056 163.4
[M-H]- 236.10406 154.2
[M+NH4]+ 255.14516 170.7
[M+K]+ 276.07450 160.8
[M+H-H2O]+ 220.10860 147.6
[M+HCOO]- 282.10954 170.5
[M+CH3COO]- 296.12519 186.8
[M+Na-2H]- 258.08601 158.9
[M]+ 237.11079 155.2
[M]- 237.11189 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