PubChemLite - Clethodim sulfone (C17H26ClNO5S)

Structural Information

Molecular Formula

SMILES

CC/C(=N/OC/C=C/Cl)/C1=C(CC(CC1=O)CC(C)S(=O)(=O)CC)O

InChI

InChI=1S/C17H26ClNO5S/c1-4-14(19-24-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)25(22,23)5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14-

InChIKey

GLOKEOJMCXNRJB-SUJSHMTESA-N

Compound name

2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one

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]+	392.12928	187.8
[M+Na]+	414.11122	192.6
[M-H]-	390.11472	190.5
[M+NH4]+	409.15582	200.4
[M+K]+	430.08516	187.7
[M+H-H2O]+	374.11926	182.4
[M+HCOO]-	436.12020	196.5
[M+CH3COO]-	450.13585	218.9
[M+Na-2H]-	412.09667	184.8
[M]+	391.12145	194.1
[M]-	391.12255	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.12928

187.8

[M+Na]+

414.11122

192.6

[M-H]-

390.11472

190.5

[M+NH4]+

409.15582

200.4

[M+K]+

430.08516

187.7

[M+H-H2O]+

374.11926

182.4

[M+HCOO]-

436.12020

196.5

[M+CH3COO]-

450.13585

218.9

[M+Na-2H]-

412.09667

184.8

[M]+

391.12145

194.1

[M]-

391.12255

194.1

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

Clethodim sulfone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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