PubChemLite - Tert-butyl 4-[{3-chloro-4-[(dimethylamino)carbonyl]phenyl}(3,4-dichlorobenzyl)amino]-2,4-dioxobutanoate (C24H25Cl3N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H25Cl3N2O5/c1-24(2,3)34-23(33)20(30)12-21(31)29(13-14-6-9-17(25)19(27)10-14)15-7-8-16(18(26)11-15)22(32)28(4)5/h6-11H,12-13H2,1-5H3

InChIKey

DVSQWYNRCBTUPG-UHFFFAOYSA-N

Compound name

tert-butyl 4-[3-chloro-N-[(3,4-dichlorophenyl)methyl]-4-(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]+	527.09018	213.1
[M+Na]+	549.07212	219.1
[M-H]-	525.07562	221.2
[M+NH4]+	544.11672	221.8
[M+K]+	565.04606	216.2
[M+H-H2O]+	509.08016	207.5
[M+HCOO]-	571.08110	219.5
[M+CH3COO]-	585.09675	251.6
[M+Na-2H]-	547.05757	208.6
[M]+	526.08235	224.5
[M]-	526.08345	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.09018

213.1

[M+Na]+

549.07212

219.1

[M-H]-

525.07562

221.2

[M+NH4]+

544.11672

221.8

[M+K]+

565.04606

216.2

[M+H-H2O]+

509.08016

207.5

[M+HCOO]-

571.08110

219.5

[M+CH3COO]-

585.09675

251.6

[M+Na-2H]-

547.05757

208.6

[M]+

526.08235

224.5

[M]-

526.08345

224.5

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-chloro-4-[(dimethylamino)carbonyl]phenyl}(3,4-dichlorobenzyl)amino]-2,4-dioxobutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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