CID 52191621

1263378-44-4

Structural Information

Molecular Formula

C₈H₁₂BrN₃

SMILES

C1CNCCC1N2C=C(C=N2)Br

InChI

InChI=1S/C8H12BrN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2

InChIKey

CUYMHWHMYSOTHL-UHFFFAOYSA-N

Compound name

4-(4-bromopyrazol-1-yl)piperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 144
Patents: 229.02145 Da
Monoisotopic Mass: 1.0
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]+	230.02873	143.8
[M+Na]+	252.01067	153.7
[M-H]-	228.01417	147.4
[M+NH4]+	247.05527	162.5
[M+K]+	267.98461	142.6
[M+H-H2O]+	212.01871	142.3
[M+HCOO]-	274.01965	159.3
[M+CH3COO]-	288.03530	156.9
[M+Na-2H]-	249.99612	149.2
[M]+	229.02090	156.5
[M]-	229.02200	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe