CID 384447

152559-30-3

Structural Information

Molecular Formula

C₁₁H₁₇N₃O₃

SMILES

CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O)NN2

InChI

InChI=1S/C11H17N3O3/c1-11(2,3)17-10(16)14-5-4-8-7(6-14)9(15)13-12-8/h4-6H2,1-3H3,(H2,12,13,15)

InChIKey

DTLXVAXCKABFRY-UHFFFAOYSA-N

Compound name

tert-butyl 3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 239.127 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]+	240.13428	156.8
[M+Na]+	262.11622	164.3
[M-H]-	238.11972	154.6
[M+NH4]+	257.16082	172.1
[M+K]+	278.09016	161.0
[M+H-H2O]+	222.12426	150.1
[M+HCOO]-	284.12520	169.8
[M+CH3COO]-	298.14085	184.8
[M+Na-2H]-	260.10167	159.7
[M]+	239.12645	154.2
[M]-	239.12755	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe