CID 3322643

6833-82-5

Structural Information

Molecular Formula

C₆H₅F₃N₂O₂

SMILES

COC(=O)C1=NNC(=C1)C(F)(F)F

InChI

InChI=1S/C6H5F3N2O2/c1-13-5(12)3-2-4(11-10-3)6(7,8)9/h2H,1H3,(H,10,11)

InChIKey

UCKDGWZKTSPBOO-UHFFFAOYSA-N

Compound name

methyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 194.03032 Da
Monoisotopic Mass: 1.3
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]+	195.03760	134.0
[M+Na]+	217.01954	143.6
[M-H]-	193.02304	130.3
[M+NH4]+	212.06414	151.9
[M+K]+	232.99348	141.7
[M+H-H2O]+	177.02758	125.4
[M+HCOO]-	239.02852	151.0
[M+CH3COO]-	253.04417	177.5
[M+Na-2H]-	215.00499	138.0
[M]+	194.02977	130.3
[M]-	194.03087	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe