CID 745487

380905-15-7

Structural Information

Molecular Formula

C₁₁H₉F₃N₂O

SMILES

COC1=CC=C(C=C1)C2=NNC(=C2)C(F)(F)F

InChI

InChI=1S/C11H9F3N2O/c1-17-8-4-2-7(3-5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)

InChIKey

KWCYTQAQZKWCNE-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 242.0667 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]+	243.07398	154.3
[M+Na]+	265.05592	163.9
[M+NH4]+	260.10052	159.3
[M+K]+	281.02986	160.4
[M-H]-	241.05942	151.4
[M+Na-2H]-	263.04137	159.2
[M]+	242.06615	154.6
[M]-	242.06725	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe