CID 2782970

1h-pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, ethyl ester

Structural Information

Molecular Formula

C₈H₉F₃N₂O₂

SMILES

CCOC(=O)C1=CN(N=C1C(F)(F)F)C

InChI

InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3

InChIKey

ZZEXDJGNURSJOF-UHFFFAOYSA-N

Compound name

ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 161
Patents: 222.06161 Da
Monoisotopic Mass: 1.4
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]+	223.06889	142.2
[M+Na]+	245.05083	152.4
[M-H]-	221.05433	140.0
[M+NH4]+	240.09543	160.1
[M+K]+	261.02477	150.9
[M+H-H2O]+	205.05887	133.4
[M+HCOO]-	267.05981	160.1
[M+CH3COO]-	281.07546	187.3
[M+Na-2H]-	243.03628	145.1
[M]+	222.06106	141.6
[M]-	222.06216	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe