CID 122241582

1076224-02-6

Structural Information

Molecular Formula

C₁₅H₂₁N₃O₂

SMILES

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

InChI

InChI=1S/C15H21N3O2/c1-5-12-10-16-18(11-12)13-6-8-17(9-7-13)14(19)20-15(2,3)4/h1,10-11,13H,6-9H2,2-4H3

InChIKey

PMUVUSISNQCUDP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 275.1634 Da
Monoisotopic Mass: 1.8
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]+	276.170676	165.1
[M+Na]+	298.152618	172.6
[M-H]-	274.156124	164.7
[M+NH4]+	293.197223	176.8
[M+K]+	314.126558	168.4
[M+H-H2O]+	258.160660	149.8
[M+HCOO]-	320.161601	174.3
[M+CH3COO]-	334.177251	203.6
[M+Na-2H]-	296.138066	164.4
[M]+	275.16285142	157.7
[M]-	275.16394858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe