Indoxacarb (C22H17ClF3N3O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1

InChIKey

VBCVPMMZEGZULK-NRFANRHFSA-N

Compound name

methyl (4aS)-7-chloro-2-[methoxycarbonyl-[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]+	528.07802	212.0
[M+Na]+	550.05996	219.7
[M-H]-	526.06346	216.3
[M+NH4]+	545.10456	220.2
[M+K]+	566.03390	218.8
[M+H-H2O]+	510.06800	201.5
[M+HCOO]-	572.06894	218.5
[M+CH3COO]-	586.08459	243.0
[M+Na-2H]-	548.04541	213.7
[M]+	527.07019	218.0
[M]-	527.07129	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.07802

212.0

[M+Na]+

550.05996

219.7

[M-H]-

526.06346

216.3

[M+NH4]+

545.10456

220.2

[M+K]+

566.03390

218.8

[M+H-H2O]+

510.06800

201.5

[M+HCOO]-

572.06894

218.5

[M+CH3COO]-

586.08459

243.0

[M+Na-2H]-

548.04541

213.7

[M]+

527.07019

218.0

[M]-

527.07129

218.0

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

Indoxacarb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe