CID 600756

5-tert-butyl-3-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₈H₁₁F₃N₂

SMILES

CC(C)(C)C1=NNC(=C1)C(F)(F)F

InChI

InChI=1S/C8H11F3N2/c1-7(2,3)5-4-6(13-12-5)8(9,10)11/h4H,1-3H3,(H,12,13)

InChIKey

YIEPWAOKLZRBEL-UHFFFAOYSA-N

Compound name

3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 79
Patents: 192.08743 Da
Monoisotopic Mass: 2.8
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]+	193.09471	138.9
[M+Na]+	215.07665	148.3
[M-H]-	191.08015	135.2
[M+NH4]+	210.12125	157.4
[M+K]+	231.05059	145.5
[M+H-H2O]+	175.08469	130.9
[M+HCOO]-	237.08563	154.0
[M+CH3COO]-	251.10128	180.1
[M+Na-2H]-	213.06210	143.8
[M]+	192.08688	133.9
[M]-	192.08798	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe