CID 139594153

Tefluthrin metabolite v (rac)

Structural Information

Molecular Formula
C17H12ClF7O4
SMILES
CC1([C@H]([C@H]1C(=O)OCC2=C(C(=C(C(=C2F)F)C(=O)O)F)F)/C=C(/C(F)(F)F)\Cl)C
InChI
InChI=1S/C17H12ClF7O4/c1-16(2)6(3-7(18)17(23,24)25)9(16)15(28)29-4-5-10(19)12(21)8(14(26)27)13(22)11(5)20/h3,6,9H,4H2,1-2H3,(H,26,27)/b7-3-/t6-,9-/m0/s1
InChIKey
AHJRQAQCFHXDIR-IGCNDQTLSA-N
Compound name
4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

448.03122 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.03850 168.7
[M+Na]+ 471.02044 181.5
[M-H]- 447.02394 167.2
[M+NH4]+ 466.06504 176.4
[M+K]+ 486.99438 174.3
[M+H-H2O]+ 431.02848 159.8
[M+HCOO]- 493.02942 174.8
[M+CH3COO]- 507.04507 229.9
[M+Na-2H]- 469.00589 164.7
[M]+ 448.03067 169.2
[M]- 448.03177 169.2
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

No patent data available for this compound.