CID 2797454

158001-28-6

Structural Information

Molecular Formula

C₈H₁₂N₄

SMILES

CC(C)(C)N1C(=C(C=N1)C#N)N

InChI

InChI=1S/C8H12N4/c1-8(2,3)12-7(10)6(4-9)5-11-12/h5H,10H2,1-3H3

InChIKey

WXEIWFYQLJCWSP-UHFFFAOYSA-N

Compound name

5-amino-1-tert-butylpyrazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 91
Patents: 164.1062 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]+	165.11348	137.9
[M+Na]+	187.09542	148.1
[M-H]-	163.09892	138.4
[M+NH4]+	182.14002	155.4
[M+K]+	203.06936	146.4
[M+H-H2O]+	147.10346	124.3
[M+HCOO]-	209.10440	155.9
[M+CH3COO]-	223.12005	193.4
[M+Na-2H]-	185.08087	142.2
[M]+	164.10565	132.1
[M]-	164.10675	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe