Indoxacarb tp1 (C20H15ClF3N3O5)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@]12CC3=C(C1=NN(CO2)C(=O)NC4=CC=C(C=C4)OC(F)(F)F)C=CC(=C3)Cl

InChI

InChI=1S/C20H15ClF3N3O5/c1-30-17(28)19-9-11-8-12(21)2-7-15(11)16(19)26-27(10-31-19)18(29)25-13-3-5-14(6-4-13)32-20(22,23)24/h2-8H,9-10H2,1H3,(H,25,29)/t19-/m1/s1

InChIKey

ZQBDNGWVXFMUHC-LJQANCHMSA-N

Compound name

methyl (4aR)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate

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]+	470.072526	202.1
[M+Na]+	492.054468	211.2
[M-H]-	468.057974	205.1
[M+NH4]+	487.099073	212.3
[M+K]+	508.028408	207.3
[M+H-H2O]+	452.062510	191.4
[M+HCOO]-	514.063451	209.2
[M+CH3COO]-	528.079101	230.9
[M+Na-2H]-	490.039916	205.2
[M]+	469.06470142	204.7
[M]-	469.06579858	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.072526

202.1

[M+Na]+

492.054468

211.2

[M-H]-

468.057974

205.1

[M+NH4]+

487.099073

212.3

[M+K]+

508.028408

207.3

[M+H-H2O]+

452.062510

191.4

[M+HCOO]-

514.063451

209.2

[M+CH3COO]-

528.079101

230.9

[M+Na-2H]-

490.039916

205.2

[M]+

469.06470142

204.7

[M]-

469.06579858

204.7

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

Indoxacarb tp1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe