CID 139978

3-tert-butyl-1h-pyrazole

Structural Information

Molecular Formula

C₇H₁₂N₂

SMILES

CC(C)(C)C1=CC=NN1

InChI

InChI=1S/C7H12N2/c1-7(2,3)6-4-5-8-9-6/h4-5H,1-3H3,(H,8,9)

InChIKey

YIDCITOHTLPMMZ-UHFFFAOYSA-N

Compound name

5-tert-butyl-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1424
Patents: 124.10005 Da
Monoisotopic Mass: 1.9
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]+	125.10733	126.7
[M+Na]+	147.08927	137.7
[M+NH4]+	142.13387	134.7
[M+K]+	163.06321	134.4
[M-H]-	123.09277	126.4
[M+Na-2H]-	145.07472	132.5
[M]+	124.09950	128.1
[M]-	124.10060	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe