CID 45480278

877399-50-3

Structural Information

Molecular Formula

C₁₃H₂₀BrN₃O₂

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(C=N2)Br

InChI

InChI=1S/C13H20BrN3O2/c1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17/h8-9,11H,4-7H2,1-3H3

InChIKey

IYNZAVDBHAQODX-UHFFFAOYSA-N

Compound name

tert-butyl 4-(4-bromopyrazol-1-yl)piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 427
Patents: 329.07388 Da
Monoisotopic Mass: 2.3
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]+	330.08116	172.7
[M+Na]+	352.06310	173.2
[M+NH4]+	347.10770	175.1
[M+K]+	368.03704	176.1
[M-H]-	328.06660	171.3
[M+Na-2H]-	350.04855	173.3
[M]+	329.07333	171.0
[M]-	329.07443	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe