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]+ 326.99095 158.8
[M+Na]+ 348.97289 171.4
[M-H]- 324.97639 158.2
[M+NH4]+ 344.01749 173.3
[M+K]+ 364.94683 164.5
[M+H-H2O]+ 308.98093 149.8
[M+HCOO]- 370.98187 167.3
[M+CH3COO]- 384.99752 202.7
[M+Na-2H]- 346.95834 158.1
[M]+ 325.98312 160.9
[M]- 325.98422 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.