PubChemLite - (1-ethyl-1-methyl-propyl) 4-[n-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate (C26H30Cl2N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H30Cl2N2O5/c1-6-26(3,7-2)35-25(34)22(31)15-23(32)30(16-17-8-13-20(27)21(28)14-17)19-11-9-18(10-12-19)24(33)29(4)5/h8-14H,6-7,15-16H2,1-5H3

InChIKey

RTWHRGNCMFKLKD-UHFFFAOYSA-N

Compound name

3-methylpentan-3-yl 4-[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]+	521.16048	219.1
[M+Na]+	543.14242	223.2
[M-H]-	519.14592	227.5
[M+NH4]+	538.18702	227.3
[M+K]+	559.11636	220.6
[M+H-H2O]+	503.15046	211.9
[M+HCOO]-	565.15140	229.9
[M+CH3COO]-	579.16705	253.2
[M+Na-2H]-	541.12787	214.8
[M]+	520.15265	230.3
[M]-	520.15375	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.16048

219.1

[M+Na]+

543.14242

223.2

[M-H]-

519.14592

227.5

[M+NH4]+

538.18702

227.3

[M+K]+

559.11636

220.6

[M+H-H2O]+

503.15046

211.9

[M+HCOO]-

565.15140

229.9

[M+CH3COO]-

579.16705

253.2

[M+Na-2H]-

541.12787

214.8

[M]+

520.15265

230.3

[M]-

520.15375

230.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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