PubChemLite - 1,1-dimethylpropyl 4-[n-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate (C25H28Cl2N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H28Cl2N2O5/c1-6-25(2,3)34-24(33)21(30)14-22(31)29(15-16-10-11-19(26)20(27)12-16)18-9-7-8-17(13-18)23(32)28(4)5/h7-13H,6,14-15H2,1-5H3

InChIKey

QARNVBLPFYIYBM-UHFFFAOYSA-N

Compound name

2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)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]+	507.14478	214.6
[M+Na]+	529.12672	219.1
[M-H]-	505.13022	223.1
[M+NH4]+	524.17132	223.3
[M+K]+	545.10066	216.6
[M+H-H2O]+	489.13476	207.5
[M+HCOO]-	551.13570	225.6
[M+CH3COO]-	565.15135	250.5
[M+Na-2H]-	527.11217	210.7
[M]+	506.13695	225.4
[M]-	506.13805	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.14478

214.6

[M+Na]+

529.12672

219.1

[M-H]-

505.13022

223.1

[M+NH4]+

524.17132

223.3

[M+K]+

545.10066

216.6

[M+H-H2O]+

489.13476

207.5

[M+HCOO]-

551.13570

225.6

[M+CH3COO]-

565.15135

250.5

[M+Na-2H]-

527.11217

210.7

[M]+

506.13695

225.4

[M]-

506.13805

225.4

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

1,1-dimethylpropyl 4-[n-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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