CID 14499414

1-boc-pyrazole

Structural Information

Molecular Formula

C₈H₁₂N₂O₂

SMILES

CC(C)(C)OC(=O)N1C=CC=N1

InChI

InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-6-4-5-9-10/h4-6H,1-3H3

InChIKey

BSJFXAFLSWDUPK-UHFFFAOYSA-N

Compound name

tert-butyl pyrazole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 303
Patents: 168.08987 Da
Monoisotopic Mass: 1.5
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]+	169.09715	136.4
[M+Na]+	191.07909	146.5
[M+NH4]+	186.12369	143.0
[M+K]+	207.05303	144.5
[M-H]-	167.08259	135.0
[M+Na-2H]-	189.06454	141.1
[M]+	168.08932	137.2
[M]-	168.09042	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe