CID 91351724

4-(2,2,2-trifluoroethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₅H₅F₃N₂

SMILES

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

InChI

InChI=1S/C5H5F3N2/c6-5(7,8)1-4-2-9-10-3-4/h2-3H,1H2,(H,9,10)

InChIKey

PITODTLPDGPWRY-UHFFFAOYSA-N

Compound name

4-(2,2,2-trifluoroethyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 150.04048 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]+	151.04776	131.4
[M+Na]+	173.02970	139.3
[M+NH4]+	168.07430	136.7
[M+K]+	189.00364	136.6
[M-H]-	149.03320	126.5
[M+Na-2H]-	171.01515	134.9
[M]+	150.03993	130.7
[M]-	150.04103	130.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe