CID 10427734

Allethrin ii

Structural Information

Molecular Formula

C₂₀H₂₆O₅

SMILES

CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)/C=C(\C)/C(=O)OC)CC=C

InChI

InChI=1S/C20H26O5/c1-7-8-13-12(3)16(10-15(13)21)25-19(23)17-14(20(17,4)5)9-11(2)18(22)24-6/h7,9,14,16-17H,1,8,10H2,2-6H3/b11-9+

InChIKey

WZRUHNUBXOTVHG-PKNBQFBNSA-N

Compound name

(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 346.178 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

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]+	347.185276	175.6
[M+Na]+	369.167218	184.7
[M-H]-	345.170724	183.2
[M+NH4]+	364.211823	188.6
[M+K]+	385.141158	180.6
[M+H-H2O]+	329.175260	171.8
[M+HCOO]-	391.176201	194.3
[M+CH3COO]-	405.191851	217.2
[M+Na-2H]-	367.152666	171.3
[M]+	346.17745142	184.1
[M]-	346.17854858	184.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe