CID 23006209

5-ethyl-3-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₆H₇F₃N₂

SMILES

CCC1=CC(=NN1)C(F)(F)F

InChI

InChI=1S/C6H7F3N2/c1-2-4-3-5(11-10-4)6(7,8)9/h3H,2H2,1H3,(H,10,11)

InChIKey

KCNZLFVWIBQNTR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 170
Patents: 164.05614 Da
Monoisotopic Mass: 2.0
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]+	165.063416	129.0
[M+Na]+	187.045358	138.7
[M-H]-	163.048864	125.1
[M+NH4]+	182.089963	148.4
[M+K]+	203.019298	135.9
[M+H-H2O]+	147.053400	120.5
[M+HCOO]-	209.054341	146.3
[M+CH3COO]-	223.069991	174.2
[M+Na-2H]-	185.030806	134.1
[M]+	164.05559142	123.9
[M]-	164.05668858	123.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe