CID 72211168

944902-01-6

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₃

SMILES

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

InChI

InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-5-4-9-8(6-15)10(7-16)14-13-9/h7H,4-6H2,1-3H3,(H,13,14)

InChIKey

OEAPLSZDUKMUEX-UHFFFAOYSA-N

Compound name

tert-butyl 3-formyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.127 Da
Monoisotopic Mass: 0.8
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	160.1
[M+Na]+	274.116218	167.6
[M-H]-	250.119724	159.2
[M+NH4]+	269.160823	175.6
[M+K]+	290.090158	165.0
[M+H-H2O]+	234.124260	153.1
[M+HCOO]-	296.125201	174.4
[M+CH3COO]-	310.140851	190.1
[M+Na-2H]-	272.101666	163.1
[M]+	251.12645142	159.8
[M]-	251.12754858	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.