CID 2780269

112055-34-2

Structural Information

Molecular Formula

C₁₃H₁₁F₃N₂O₂

SMILES

CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2)C(F)(F)F

InChI

InChI=1S/C13H11F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3

InChIKey

ZJGRCTISRZQYRY-UHFFFAOYSA-N

Compound name

ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 284.07727 Da
Monoisotopic Mass: 3.0
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]+	285.08455	165.2
[M+Na]+	307.06649	174.2
[M+NH4]+	302.11109	169.3
[M+K]+	323.04043	171.0
[M-H]-	283.06999	161.8
[M+Na-2H]-	305.05194	169.3
[M]+	284.07672	165.1
[M]-	284.07782	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe