CID 139595124

Picoxystrobin metabolite 13

Structural Information

Molecular Formula

C₁₆H₁₂F₃NO₄

SMILES

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

InChI

InChI=1S/C16H12F3NO4/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/h2-8H,9H2,1H3

InChIKey

GRFKRBCWAZSCTM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 339.07184 Da
Monoisotopic Mass: 3.3
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]+	340.079116	172.7
[M+Na]+	362.061058	180.6
[M-H]-	338.064564	174.3
[M+NH4]+	357.105663	184.4
[M+K]+	378.034998	177.4
[M+H-H2O]+	322.069100	161.5
[M+HCOO]-	384.070041	189.4
[M+CH3COO]-	398.085691	208.3
[M+Na-2H]-	360.046506	175.1
[M]+	339.07129142	172.7
[M]-	339.07238858	172.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.