PubChemLite - Allethrins (C19H26O3)

Structural Information

Molecular Formula

C₁₉H₂₆O₃

SMILES

CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C

InChI

InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3

InChIKey

ZCVAOQKBXKSDMS-UHFFFAOYSA-N

Compound name

(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-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]+	303.19548	166.5
[M+Na]+	325.17742	176.3
[M-H]-	301.18092	174.4
[M+NH4]+	320.22202	181.6
[M+K]+	341.15136	171.6
[M+H-H2O]+	285.18546	162.6
[M+HCOO]-	347.18640	186.2
[M+CH3COO]-	361.20205	210.9
[M+Na-2H]-	323.16287	163.5
[M]+	302.18765	173.1
[M]-	302.18875	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.19548

166.5

[M+Na]+

325.17742

176.3

[M-H]-

301.18092

174.4

[M+NH4]+

320.22202

181.6

[M+K]+

341.15136

171.6

[M+H-H2O]+

285.18546

162.6

[M+HCOO]-

347.18640

186.2

[M+CH3COO]-

361.20205

210.9

[M+Na-2H]-

323.16287

163.5

[M]+

302.18765

173.1

[M]-

302.18875

173.1

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

Allethrins

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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