4'-hydroxydeltamethrin (C22H19Br2NO4)

Structural Information

Molecular Formula

SMILES

CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=C(C=C3)O)C=C(Br)Br)C

InChI

InChI=1S/C22H19Br2NO4/c1-22(2)17(11-19(23)24)20(22)21(27)29-18(12-25)13-4-3-5-16(10-13)28-15-8-6-14(26)7-9-15/h3-11,17-18,20,26H,1-2H3/t17-,18+,20-/m0/s1

InChIKey

RLMJIYYRLVNAOJ-NSHGMRRFSA-N

Compound name

trans-[(S)-cyano-[3-(4-hydroxyphenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-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]+	519.975376	192.8
[M+Na]+	541.957318	207.3
[M-H]-	517.960824	200.7
[M+NH4]+	537.001923	202.1
[M+K]+	557.931258	188.4
[M+H-H2O]+	501.965360	195.3
[M+HCOO]-	563.966301	206.8
[M+CH3COO]-	577.981951	239.1
[M+Na-2H]-	539.942766	193.5
[M]+	518.96755142	222.6
[M]-	518.96864858	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.975376

192.8

[M+Na]+

541.957318

207.3

[M-H]-

517.960824

200.7

[M+NH4]+

537.001923

202.1

[M+K]+

557.931258

188.4

[M+H-H2O]+

501.965360

195.3

[M+HCOO]-

563.966301

206.8

[M+CH3COO]-

577.981951

239.1

[M+Na-2H]-

539.942766

193.5

[M]+

518.96755142

222.6

[M]-

518.96864858

222.6

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

4'-hydroxydeltamethrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe