PubChemLite - 2-chloro-4-[(3,4-dichlorophenyl)methyl-[4-(1,1-dimethylpropoxy)-3,4-dioxo-butanoyl]amino]benzoic acid (C23H22Cl3NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H22Cl3NO6/c1-4-23(2,3)33-22(32)19(28)11-20(29)27(12-13-5-8-16(24)18(26)9-13)14-6-7-15(21(30)31)17(25)10-14/h5-10H,4,11-12H2,1-3H3,(H,30,31)

InChIKey

PPMNRAAESRERAL-UHFFFAOYSA-N

Compound name

2-chloro-4-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid

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]+	514.05858	205.2
[M+Na]+	536.04052	211.5
[M-H]-	512.04402	210.9
[M+NH4]+	531.08512	213.3
[M+K]+	552.01446	207.6
[M+H-H2O]+	496.04856	200.3
[M+HCOO]-	558.04950	209.2
[M+CH3COO]-	572.06515	242.1
[M+Na-2H]-	534.02597	201.4
[M]+	513.05075	215.3
[M]-	513.05185	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.05858

205.2

[M+Na]+

536.04052

211.5

[M-H]-

512.04402

210.9

[M+NH4]+

531.08512

213.3

[M+K]+

552.01446

207.6

[M+H-H2O]+

496.04856

200.3

[M+HCOO]-

558.04950

209.2

[M+CH3COO]-

572.06515

242.1

[M+Na-2H]-

534.02597

201.4

[M]+

513.05075

215.3

[M]-

513.05185

215.3

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

2-chloro-4-[(3,4-dichlorophenyl)methyl-[4-(1,1-dimethylpropoxy)-3,4-dioxo-butanoyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe