CID 182951

Pyraflufen-ethyl

Structural Information

Molecular Formula
C15H13Cl2F3N2O4
SMILES
CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl
InChI
InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3
InChIKey
APTZNLHMIGJTEW-UHFFFAOYSA-N
Compound name
ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

5
References

46590
Patents

412.02045 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.027726 179.9
[M+Na]+ 435.009668 191.7
[M-H]- 411.013174 180.7
[M+NH4]+ 430.054273 191.7
[M+K]+ 450.983608 186.2
[M+H-H2O]+ 395.017710 170.3
[M+HCOO]- 457.018651 188.3
[M+CH3COO]- 471.034301 221.3
[M+Na-2H]- 432.995116 176.2
[M]+ 412.01990142 187.2
[M]- 412.02099858 187.2
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