PubChemLite - Butafenacil (C20H18ClF3N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl

InChI

InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3

InChIKey

JEDYYFXHPAIBGR-UHFFFAOYSA-N

Compound name

(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

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]+	475.08782	198.5
[M+Na]+	497.06976	209.5
[M-H]-	473.07326	200.1
[M+NH4]+	492.11436	205.3
[M+K]+	513.04370	204.5
[M+H-H2O]+	457.07780	188.1
[M+HCOO]-	519.07874	207.4
[M+CH3COO]-	533.09439	233.3
[M+Na-2H]-	495.05521	198.2
[M]+	474.07999	204.5
[M]-	474.08109	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.08782

198.5

[M+Na]+

497.06976

209.5

[M-H]-

473.07326

200.1

[M+NH4]+

492.11436

205.3

[M+K]+

513.04370

204.5

[M+H-H2O]+

457.07780

188.1

[M+HCOO]-

519.07874

207.4

[M+CH3COO]-

533.09439

233.3

[M+Na-2H]-

495.05521

198.2

[M]+

474.07999

204.5

[M]-

474.08109

204.5

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

Butafenacil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe