CID 5255229

3,5-diisopropylpyrazole

Structural Information

Molecular Formula

C₉H₁₆N₂

SMILES

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

InChI

InChI=1S/C9H16N2/c1-6(2)8-5-9(7(3)4)11-10-8/h5-7H,1-4H3,(H,10,11)

InChIKey

PJSJVTZSFIRYIZ-UHFFFAOYSA-N

Compound name

3,5-di(propan-2-yl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 744
Patents: 152.13135 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]+	153.138626	135.8
[M+Na]+	175.120568	143.2
[M-H]-	151.124074	135.5
[M+NH4]+	170.165173	155.7
[M+K]+	191.094508	141.5
[M+H-H2O]+	135.128610	129.2
[M+HCOO]-	197.129551	155.0
[M+CH3COO]-	211.145201	177.0
[M+Na-2H]-	173.106016	138.0
[M]+	152.13080142	134.7
[M]-	152.13189858	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe