CID 67468395

Ethyl ester rufinamide

Structural Information

Molecular Formula

C₁₂H₁₁F₂N₃O₂

SMILES

CCOC(=O)C1=CN(N=N1)CC2=C(C=CC=C2F)F

InChI

InChI=1S/C12H11F2N3O2/c1-2-19-12(18)11-7-17(16-15-11)6-8-9(13)4-3-5-10(8)14/h3-5,7H,2,6H2,1H3

InChIKey

AKTZESRUXGGXDA-UHFFFAOYSA-N

Compound name

ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 26
Patents: 267.08194 Da
Monoisotopic Mass: 2.0
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]+	268.08922	160.1
[M+Na]+	290.07116	171.0
[M+NH4]+	285.11576	164.7
[M+K]+	306.04510	167.4
[M-H]-	266.07466	158.1
[M+Na-2H]-	288.05661	164.9
[M]+	267.08139	160.7
[M]-	267.08249	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe