CID 69346852

478623-91-5

Structural Information

Molecular Formula
C12H17N3O3
SMILES
CC(C)(C)OC(=O)N1CC2=C(C=NN2C)C(=O)C1
InChI
InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-6-9-8(10(16)7-15)5-13-14(9)4/h5H,6-7H2,1-4H3
InChIKey
SDDNHCVVOSYLCT-UHFFFAOYSA-N
Compound name
tert-butyl 1-methyl-4-oxo-5,7-dihydropyrazolo[3,4-c]pyridine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

251.127 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.13428 159.2
[M+Na]+ 274.11622 168.0
[M-H]- 250.11972 160.0
[M+NH4]+ 269.16082 175.7
[M+K]+ 290.09016 166.3
[M+H-H2O]+ 234.12426 152.2
[M+HCOO]- 296.12520 174.9
[M+CH3COO]- 310.14085 193.8
[M+Na-2H]- 272.10167 162.0
[M]+ 251.12645 161.1
[M]- 251.12755 161.1
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