CID 11826859

Butafenacil

Structural Information

Molecular Formula
C20H18ClF3N2O6
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

compound 2d structure
6
Annotation Hits

7
References

20710
Patents

474.08054 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.08782 204.0
[M+Na]+ 497.06976 212.6
[M+NH4]+ 492.11436 203.9
[M+K]+ 513.04370 209.8
[M-H]- 473.07326 198.2
[M+Na-2H]- 495.05521 205.0
[M]+ 474.07999 203.3
[M]- 474.08109 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe