CID 101126842

Pyraflufen-ethyl metabolite e-11

Structural Information

Molecular Formula
C11H7Cl2F3N2O2
SMILES
COC1=C(C=C(C(=C1)C2=C(C(=NN2)OC(F)F)Cl)F)Cl
InChI
InChI=1S/C11H7Cl2F3N2O2/c1-19-7-2-4(6(14)3-5(7)12)9-8(13)10(18-17-9)20-11(15)16/h2-3,11H,1H3,(H,17,18)
InChIKey
ISTZQVQBVGIQSZ-UHFFFAOYSA-N
Compound name
4-chloro-5-(4-chloro-2-fluoro-5-methoxyphenyl)-3-(difluoromethoxy)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

325.98367 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.990946 158.8
[M+Na]+ 348.972888 171.4
[M-H]- 324.976394 158.2
[M+NH4]+ 344.017493 173.3
[M+K]+ 364.946828 164.5
[M+H-H2O]+ 308.980930 149.8
[M+HCOO]- 370.981871 167.3
[M+CH3COO]- 384.997521 202.7
[M+Na-2H]- 346.958336 158.1
[M]+ 325.98312142 160.9
[M]- 325.98421858 160.9
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

No patent data available for this compound.