Einecs 302-513-8 (C35H44Cl2N2O5)

Structural Information

Molecular Formula

SMILES

CCC(C(=O)NC1=CC=C(C=C1)OCC(=O)NC2=CC(=C(C(=C2O)Cl)C)Cl)OC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C35H44Cl2N2O5/c1-9-28(44-29-17-12-22(34(5,6)10-2)18-25(29)35(7,8)11-3)33(42)38-23-13-15-24(16-14-23)43-20-30(40)39-27-19-26(36)21(4)31(37)32(27)41/h12-19,28,41H,9-11,20H2,1-8H3,(H,38,42)(H,39,40)

InChIKey

YISSXYXYPLFKGN-UHFFFAOYSA-N

Compound name

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethoxy]phenyl]butanamide

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]+	643.270036	255.4
[M+Na]+	665.251978	258.6
[M-H]-	641.255484	262.7
[M+NH4]+	660.296583	257.2
[M+K]+	681.225918	253.7
[M+H-H2O]+	625.260020	246.7
[M+HCOO]-	687.260961	260.3
[M+CH3COO]-	701.276611	273.3
[M+Na-2H]-	663.237426	249.8
[M]+	642.26221142	265.6
[M]-	642.26330858	265.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.270036

255.4

[M+Na]+

665.251978

258.6

[M-H]-

641.255484

262.7

[M+NH4]+

660.296583

257.2

[M+K]+

681.225918

253.7

[M+H-H2O]+

625.260020

246.7

[M+HCOO]-

687.260961

260.3

[M+CH3COO]-

701.276611

273.3

[M+Na-2H]-

663.237426

249.8

[M]+

642.26221142

265.6

[M]-

642.26330858

265.6

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

Einecs 302-513-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe