CID 22716778

217448-86-7

Structural Information

Molecular Formula

C₁₁H₉F₂N₃O₂

SMILES

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

InChI

InChI=1S/C11H9F2N3O2/c1-18-11(17)10-6-16(15-14-10)5-7-8(12)3-2-4-9(7)13/h2-4,6H,5H2,1H3

InChIKey

XVEURJOWGBWEPY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 47
Patents: 253.06628 Da
Monoisotopic Mass: 1.7
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]+	254.07356	155.7
[M+Na]+	276.05550	166.9
[M+NH4]+	271.10010	160.5
[M+K]+	292.02944	163.5
[M-H]-	252.05900	153.8
[M+Na-2H]-	274.04095	160.8
[M]+	253.06573	156.4
[M]-	253.06683	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe