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[5,4-c]pyridine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 251.127 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.134276	159.2
[M+Na]+	274.116218	168.0
[M-H]-	250.119724	160.0
[M+NH4]+	269.160823	175.7
[M+K]+	290.090158	166.3
[M+H-H2O]+	234.124260	152.2
[M+HCOO]-	296.125201	174.9
[M+CH3COO]-	310.140851	193.8
[M+Na-2H]-	272.101666	162.0
[M]+	251.12645142	161.1
[M]-	251.12754858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe