CID 118526667

Chembl3318591

Structural Information

Molecular Formula

C₁₃H₂₀N₄O₃

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C(=O)N2C=CC=N2

InChI

InChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)16-9-7-15(8-10-16)11(18)17-6-4-5-14-17/h4-6H,7-10H2,1-3H3

InChIKey

PTANHFGPGVCEMD-UHFFFAOYSA-N

Compound name

tert-butyl 4-(pyrazole-1-carbonyl)piperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 280.15353 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]+	281.16081	164.9
[M+Na]+	303.14275	173.3
[M+NH4]+	298.18735	169.1
[M+K]+	319.11669	172.6
[M-H]-	279.14625	163.2
[M+Na-2H]-	301.12820	168.1
[M]+	280.15298	165.1
[M]-	280.15408	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe