PubChemLite - Epyrifenacil (C21H16ClF4N3O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)COC1=C(C=CC=N1)OC2=C(C=C(C(=C2)N3C(=O)C=C(N(C3=O)C)C(F)(F)F)F)Cl

InChI

InChI=1S/C21H16ClF4N3O6/c1-3-33-18(31)10-34-19-14(5-4-6-27-19)35-15-8-13(12(23)7-11(15)22)29-17(30)9-16(21(24,25)26)28(2)20(29)32/h4-9H,3,10H2,1-2H3

InChIKey

XPEVJXBWHXAUDR-UHFFFAOYSA-N

Compound name

ethyl 2-[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]pyridin-2-yl]oxyacetate

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]+	518.07363	213.3
[M+Na]+	540.05557	223.3
[M+NH4]+	535.10017	213.2
[M+K]+	556.02951	218.9
[M-H]-	516.05907	209.3
[M+Na-2H]-	538.04102	215.9
[M]+	517.06580	213.4
[M]-	517.06690	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.07363

213.3

[M+Na]+

540.05557

223.3

[M+NH4]+

535.10017

213.2

[M+K]+

556.02951

218.9

[M-H]-

516.05907

209.3

[M+Na-2H]-

538.04102

215.9

[M]+

517.06580

213.4

[M]-

517.06690

213.4

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

Epyrifenacil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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