PubChemLite - Tert-butyl 4-((3,4-dichlorobenzyl){3-[(trifluoromethyl)sulfonyl]phenyl}amino)-2,4-dioxobutanoate (C22H20Cl2F3NO6S)

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)S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C22H20Cl2F3NO6S/c1-21(2,3)34-20(31)18(29)11-19(30)28(12-13-7-8-16(23)17(24)9-13)14-5-4-6-15(10-14)35(32,33)22(25,26)27/h4-10H,11-12H2,1-3H3

InChIKey

VKGJJSICEUGNPS-UHFFFAOYSA-N

Compound name

tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(trifluoromethylsulfonyl)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]+	554.04134	209.9
[M+Na]+	576.02328	216.4
[M-H]-	552.02678	214.1
[M+NH4]+	571.06788	216.8
[M+K]+	591.99722	212.2
[M+H-H2O]+	536.03132	201.7
[M+HCOO]-	598.03226	210.7
[M+CH3COO]-	612.04791	245.2
[M+Na-2H]-	574.00873	209.4
[M]+	553.03351	217.9
[M]-	553.03461	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.04134

209.9

[M+Na]+

576.02328

216.4

[M-H]-

552.02678

214.1

[M+NH4]+

571.06788

216.8

[M+K]+

591.99722

212.2

[M+H-H2O]+

536.03132

201.7

[M+HCOO]-

598.03226

210.7

[M+CH3COO]-

612.04791

245.2

[M+Na-2H]-

574.00873

209.4

[M]+

553.03351

217.9

[M]-

553.03461

217.9

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

Tert-butyl 4-((3,4-dichlorobenzyl){3-[(trifluoromethyl)sulfonyl]phenyl}amino)-2,4-dioxobutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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