CID 139077

10010-93-2

Structural Information

Molecular Formula

C₅H₅F₃N₂

SMILES

CC1=CC(=NN1)C(F)(F)F

InChI

InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)

InChIKey

DLCHCAYDSKIFIN-UHFFFAOYSA-N

Compound name

5-methyl-3-(trifluoromethyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1101
Patents: 150.04048 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]+	151.04776	124.3
[M+Na]+	173.02970	134.5
[M-H]-	149.03320	120.6
[M+NH4]+	168.07430	144.2
[M+K]+	189.00364	131.9
[M+H-H2O]+	133.03774	116.0
[M+HCOO]-	195.03868	142.0
[M+CH3COO]-	209.05433	171.2
[M+Na-2H]-	171.01515	129.9
[M]+	150.03993	118.8
[M]-	150.04103	118.8

Literature stripe

literature stripe

Patent stripe

patents stripe