CID 2800564

Maybridge1_001776

Structural Information

Molecular Formula

C₁₂H₉F₃N₂O₃

SMILES

COC(=O)C1=NN(C(=O)C1)C2=CC=CC(=C2)C(F)(F)F

InChI

InChI=1S/C12H9F3N2O3/c1-20-11(19)9-6-10(18)17(16-9)8-4-2-3-7(5-8)12(13,14)15/h2-5H,6H2,1H3

InChIKey

PAGNGQGKXTWWBA-UHFFFAOYSA-N

Compound name

methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 286.05652 Da
Monoisotopic Mass: 2.1
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]+	287.063796	157.8
[M+Na]+	309.045738	167.7
[M-H]-	285.049244	158.8
[M+NH4]+	304.090343	172.7
[M+K]+	325.019678	164.5
[M+H-H2O]+	269.053780	147.7
[M+HCOO]-	331.054721	174.8
[M+CH3COO]-	345.070371	197.6
[M+Na-2H]-	307.031186	159.4
[M]+	286.05597142	156.0
[M]-	286.05706858	156.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.