PubChemLite - Tert-butyl 4-[{3-cyano-5-[(dimethylamino)carbonyl]phenyl}(3,4-dichlorobenzyl)amino]-2,4-dioxobutanoate (C25H25Cl2N3O5)

Structural Information

Molecular Formula

SMILES

CC(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)C#N

InChI

InChI=1S/C25H25Cl2N3O5/c1-25(2,3)35-24(34)21(31)12-22(32)30(14-15-6-7-19(26)20(27)10-15)18-9-16(13-28)8-17(11-18)23(33)29(4)5/h6-11H,12,14H2,1-5H3

InChIKey

XXVHXMXPYQGQFR-UHFFFAOYSA-N

Compound name

tert-butyl 4-[3-cyano-N-[(3,4-dichlorophenyl)methyl]-5-(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]+	518.12438	222.6
[M+Na]+	540.10632	230.1
[M-H]-	516.10982	229.7
[M+NH4]+	535.15092	229.9
[M+K]+	556.08026	226.3
[M+H-H2O]+	500.11436	209.5
[M+HCOO]-	562.11530	230.9
[M+CH3COO]-	576.13095	256.9
[M+Na-2H]-	538.09177	217.4
[M]+	517.11655	226.9
[M]-	517.11765	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.12438

222.6

[M+Na]+

540.10632

230.1

[M-H]-

516.10982

229.7

[M+NH4]+

535.15092

229.9

[M+K]+

556.08026

226.3

[M+H-H2O]+

500.11436

209.5

[M+HCOO]-

562.11530

230.9

[M+CH3COO]-

576.13095

256.9

[M+Na-2H]-

538.09177

217.4

[M]+

517.11655

226.9

[M]-

517.11765

226.9

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

Tert-butyl 4-[{3-cyano-5-[(dimethylamino)carbonyl]phenyl}(3,4-dichlorobenzyl)amino]-2,4-dioxobutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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