PubChemLite - Chlorfluazuron (C20H9Cl3F5N3O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F

InChI

InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)

InChIKey

UISUNVFOGSJSKD-UHFFFAOYSA-N

Compound name

N-[[3,5-dichloro-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]carbamoyl]-2,6-difluorobenzamide

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]+	539.97023	207.9
[M+Na]+	561.95217	219.2
[M-H]-	537.95567	209.5
[M+NH4]+	556.99677	213.7
[M+K]+	577.92611	211.1
[M+H-H2O]+	521.96021	196.1
[M+HCOO]-	583.96115	210.0
[M+CH3COO]-	597.97680	245.2
[M+Na-2H]-	559.93762	205.7
[M]+	538.96240	209.4
[M]-	538.96350	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.97023

207.9

[M+Na]+

561.95217

219.2

[M-H]-

537.95567

209.5

[M+NH4]+

556.99677

213.7

[M+K]+

577.92611

211.1

[M+H-H2O]+

521.96021

196.1

[M+HCOO]-

583.96115

210.0

[M+CH3COO]-

597.97680

245.2

[M+Na-2H]-

559.93762

205.7

[M]+

538.96240

209.4

[M]-

538.96350

209.4

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

Chlorfluazuron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe