CID 107344387

2416229-82-6

Structural Information

Molecular Formula

C₇H₈F₃N₃O₂

SMILES

COC(=O)C1=NN(C=C1N)CC(F)(F)F

InChI

InChI=1S/C7H8F3N3O2/c1-15-6(14)5-4(11)2-13(12-5)3-7(8,9)10/h2H,3,11H2,1H3

InChIKey

FICNYKRQUPDDOX-UHFFFAOYSA-N

Compound name

methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 223.05685 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]+	224.064126	142.0
[M+Na]+	246.046068	151.7
[M-H]-	222.049574	139.5
[M+NH4]+	241.090673	159.2
[M+K]+	262.020008	150.0
[M+H-H2O]+	206.054110	132.9
[M+HCOO]-	268.055051	160.7
[M+CH3COO]-	282.070701	188.5
[M+Na-2H]-	244.031516	144.8
[M]+	223.05630142	139.2
[M]-	223.05739858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe