CID 67084521

877401-26-8

Structural Information

Molecular Formula

C₁₄H₂₂BrN₃O₂

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)CN2C=C(C=N2)Br

InChI

InChI=1S/C14H22BrN3O2/c1-14(2,3)20-13(19)17-6-4-11(5-7-17)9-18-10-12(15)8-16-18/h8,10-11H,4-7,9H2,1-3H3

InChIKey

CPQOXXUFBKSPFB-UHFFFAOYSA-N

Compound name

tert-butyl 4-[(4-bromopyrazol-1-yl)methyl]piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 343.08954 Da
Monoisotopic Mass: 2.5
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]+	344.096816	175.4
[M+Na]+	366.078758	184.4
[M-H]-	342.082264	180.3
[M+NH4]+	361.123363	190.7
[M+K]+	382.052698	174.0
[M+H-H2O]+	326.086800	173.5
[M+HCOO]-	388.087741	188.5
[M+CH3COO]-	402.103391	204.7
[M+Na-2H]-	364.064206	177.3
[M]+	343.08899142	192.9
[M]-	343.09008858	192.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe