PubChemLite - 2-chloro-4-[(3,4-dichlorophenyl)methyl-[4-(1,1-dimethylbutoxy)-3,4-dioxo-butanoyl]amino]benzoic acid (C24H24Cl3NO6)

Structural Information

Molecular Formula

SMILES

CCCC(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/C24H24Cl3NO6/c1-4-9-24(2,3)34-23(33)20(29)12-21(30)28(13-14-5-8-17(25)19(27)10-14)15-6-7-16(22(31)32)18(26)11-15/h5-8,10-11H,4,9,12-13H2,1-3H3,(H,31,32)

InChIKey

IPUYTOVQQLXYMA-UHFFFAOYSA-N

Compound name

2-chloro-4-[(3,4-dichlorophenyl)methyl-[4-(2-methylpentan-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]+	528.07418	209.7
[M+Na]+	550.05612	215.6
[M-H]-	526.05962	215.2
[M+NH4]+	545.10072	217.2
[M+K]+	566.03006	211.4
[M+H-H2O]+	510.06416	204.6
[M+HCOO]-	572.06510	213.4
[M+CH3COO]-	586.08075	244.8
[M+Na-2H]-	548.04157	205.3
[M]+	527.06635	220.1
[M]-	527.06745	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.07418

209.7

[M+Na]+

550.05612

215.6

[M-H]-

526.05962

215.2

[M+NH4]+

545.10072

217.2

[M+K]+

566.03006

211.4

[M+H-H2O]+

510.06416

204.6

[M+HCOO]-

572.06510

213.4

[M+CH3COO]-

586.08075

244.8

[M+Na-2H]-

548.04157

205.3

[M]+

527.06635

220.1

[M]-

527.06745

220.1

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-dimethylbutoxy)-3,4-dioxo-butanoyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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