CID 138394699

Picoxystrobin metabolite 12

Structural Information

Molecular Formula

C₁₆H₁₄F₃NO₄

SMILES

COC(=O)C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)O

InChI

InChI=1S/C16H14F3NO4/c1-23-15(22)14(21)11-6-3-2-5-10(11)9-24-13-8-4-7-12(20-13)16(17,18)19/h2-8,14,21H,9H2,1H3

InChIKey

BYVRNZHDJMVRCZ-UHFFFAOYSA-N

Compound name

methyl 2-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 341.0875 Da
Monoisotopic Mass: 2.8
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]+	342.094776	174.2
[M+Na]+	364.076718	181.3
[M-H]-	340.080224	174.3
[M+NH4]+	359.121323	185.1
[M+K]+	380.050658	177.9
[M+H-H2O]+	324.084760	163.2
[M+HCOO]-	386.085701	189.2
[M+CH3COO]-	400.101351	206.7
[M+Na-2H]-	362.062166	176.1
[M]+	341.08695142	173.1
[M]-	341.08804858	173.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.