Tefluthrin metabolite v (rac) (C17H12ClF7O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	449.038496	168.7
[M+Na]+	471.020438	181.5
[M-H]-	447.023944	167.2
[M+NH4]+	466.065043	176.4
[M+K]+	486.994378	174.3
[M+H-H2O]+	431.028480	159.8
[M+HCOO]-	493.029421	174.8
[M+CH3COO]-	507.045071	229.9
[M+Na-2H]-	469.005886	164.7
[M]+	448.03067142	169.2
[M]-	448.03176858	169.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.038496

168.7

[M+Na]+

471.020438

181.5

[M-H]-

447.023944

167.2

[M+NH4]+

466.065043

176.4

[M+K]+

486.994378

174.3

[M+H-H2O]+

431.028480

159.8

[M+HCOO]-

493.029421

174.8

[M+CH3COO]-

507.045071

229.9

[M+Na-2H]-

469.005886

164.7

[M]+

448.03067142

169.2

[M]-

448.03176858

169.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tefluthrin metabolite v (rac)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe