PubChemLite - Dtxsid70886530 (C42H47Cl3N6O4)

Structural Information

Molecular Formula

SMILES

CCC(C(=O)NC1=CC=C(C=C1)N=C2C(C(=O)N(N2)C3=C(C=C(C=C3Cl)Cl)Cl)N=NC4=CC=C(C=C4)OC)OC5=C(C=C(C=C5)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C42H47Cl3N6O4/c1-9-34(55-35-21-12-25(41(4,5)10-2)22-31(35)42(6,7)11-3)39(52)47-28-15-13-27(14-16-28)46-38-36(49-48-29-17-19-30(54-8)20-18-29)40(53)51(50-38)37-32(44)23-26(43)24-33(37)45/h12-24,34,36H,9-11H2,1-8H3,(H,46,50)(H,47,52)

InChIKey

ACKWDLXAIRZPPE-UHFFFAOYSA-N

Compound name

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]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]+	805.27974	295.4
[M+Na]+	827.26168	297.7
[M-H]-	803.26518	308.1
[M+NH4]+	822.30628	290.9
[M+K]+	843.23562	292.5
[M+H-H2O]+	787.26972	281.8
[M+HCOO]-	849.27066	297.2
[M+CH3COO]-	863.28631	305.6
[M+Na-2H]-	825.24713	288.1
[M]+	804.27191	305.1
[M]-	804.27301	305.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.27974

295.4

[M+Na]+

827.26168

297.7

[M-H]-

803.26518

308.1

[M+NH4]+

822.30628

290.9

[M+K]+

843.23562

292.5

[M+H-H2O]+

787.26972

281.8

[M+HCOO]-

849.27066

297.2

[M+CH3COO]-

863.28631

305.6

[M+Na-2H]-

825.24713

288.1

[M]+

804.27191

305.1

[M]-

804.27301

305.1

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

Dtxsid70886530

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe