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: 71
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]+	285.084546	159.5
[M+Na]+	307.066488	168.9
[M-H]-	283.069994	160.3
[M+NH4]+	302.111093	174.4
[M+K]+	323.040428	165.2
[M+H-H2O]+	267.074530	148.9
[M+HCOO]-	329.075471	177.2
[M+CH3COO]-	343.091121	197.8
[M+Na-2H]-	305.051936	162.0
[M]+	284.07672142	158.3
[M]-	284.07781858	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe