CID 9837602

5-amino-1-methyl-3-trifluoromethyl-1h-pyrazole-4-carboxylic acid ethyl ester

Structural Information

Molecular Formula

C₈H₁₀F₃N₃O₂

SMILES

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

InChI

InChI=1S/C8H10F3N3O2/c1-3-16-7(15)4-5(8(9,10)11)13-14(2)6(4)12/h3,12H2,1-2H3

InChIKey

IWQHUGBVQYUXER-UHFFFAOYSA-N

Compound name

ethyl 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 237.07251 Da
Monoisotopic Mass: 1.6
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]+	238.079786	146.6
[M+Na]+	260.061728	156.8
[M-H]-	236.065234	144.3
[M+NH4]+	255.106333	163.6
[M+K]+	276.035668	154.8
[M+H-H2O]+	220.069770	137.7
[M+HCOO]-	282.070711	164.9
[M+CH3COO]-	296.086361	192.8
[M+Na-2H]-	258.047176	148.2
[M]+	237.07196142	144.6
[M]-	237.07305858	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe