PubChemLite - 1,1,2,2-tetramethylpropyl 4-[4-carbamoyl-3-chloro-n-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxo-butanoate (C25H27Cl3N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC(=C(C=C2)C(=O)N)Cl

InChI

InChI=1S/C25H27Cl3N2O5/c1-24(2,3)25(4,5)35-23(34)20(31)12-21(32)30(13-14-6-9-17(26)19(28)10-14)15-7-8-16(22(29)33)18(27)11-15/h6-11H,12-13H2,1-5H3,(H2,29,33)

InChIKey

ASSJXKYRMWSIBS-UHFFFAOYSA-N

Compound name

2,3,3-trimethylbutan-2-yl 4-[4-carbamoyl-3-chloro-N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate

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]+	541.10588	217.2
[M+Na]+	563.08782	222.7
[M-H]-	539.09132	223.6
[M+NH4]+	558.13242	224.5
[M+K]+	579.06176	219.0
[M+H-H2O]+	523.09586	212.1
[M+HCOO]-	585.09680	220.7
[M+CH3COO]-	599.11245	251.9
[M+Na-2H]-	561.07327	213.2
[M]+	540.09805	226.2
[M]-	540.09915	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.10588

217.2

[M+Na]+

563.08782

222.7

[M-H]-

539.09132

223.6

[M+NH4]+

558.13242

224.5

[M+K]+

579.06176

219.0

[M+H-H2O]+

523.09586

212.1

[M+HCOO]-

585.09680

220.7

[M+CH3COO]-

599.11245

251.9

[M+Na-2H]-

561.07327

213.2

[M]+

540.09805

226.2

[M]-

540.09915

226.2

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

1,1,2,2-tetramethylpropyl 4-[4-carbamoyl-3-chloro-n-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxo-butanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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