PubChemLite - Epoxiconazole (C17H13ClFN3O)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl

InChI

InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1

InChIKey

ZMYFCFLJBGAQRS-IAGOWNOFSA-N

Compound name

1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

Related CIDs

2D Structure

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]+	330.08040	174.1
[M+Na]+	352.06234	186.3
[M-H]-	328.06584	182.6
[M+NH4]+	347.10694	182.1
[M+K]+	368.03628	180.6
[M+H-H2O]+	312.07038	163.0
[M+HCOO]-	374.07132	189.4
[M+CH3COO]-	388.08697	184.9
[M+Na-2H]-	350.04779	177.7
[M]+	329.07257	178.8
[M]-	329.07367	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.08040

174.1

[M+Na]+

352.06234

186.3

[M-H]-

328.06584

182.6

[M+NH4]+

347.10694

182.1

[M+K]+

368.03628

180.6

[M+H-H2O]+

312.07038

163.0

[M+HCOO]-

374.07132

189.4

[M+CH3COO]-

388.08697

184.9

[M+Na-2H]-

350.04779

177.7

[M]+

329.07257

178.8

[M]-

329.07367

178.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Epoxiconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe