PubChemLite - 1,3-dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]propanedioate (C20H15ClF6N2O5)

Structural Information

Molecular Formula

SMILES

COC(=O)C(CNC(=O)C1=CC=CC=C1C(F)(F)F)(C2=C(C=C(C=N2)C(F)(F)F)Cl)C(=O)OC

InChI

InChI=1S/C20H15ClF6N2O5/c1-33-16(31)18(17(32)34-2,14-13(21)7-10(8-28-14)19(22,23)24)9-29-15(30)11-5-3-4-6-12(11)20(25,26)27/h3-8H,9H2,1-2H3,(H,29,30)

InChIKey

OJDVSCNYYIJNDZ-UHFFFAOYSA-N

Compound name

dimethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]propanedioate

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]+	513.06468	205.1
[M+Na]+	535.04662	212.9
[M-H]-	511.05012	203.4
[M+NH4]+	530.09122	210.7
[M+K]+	551.02056	208.3
[M+H-H2O]+	495.05466	192.6
[M+HCOO]-	557.05560	210.4
[M+CH3COO]-	571.07125	238.9
[M+Na-2H]-	533.03207	205.6
[M]+	512.05685	204.0
[M]-	512.05795	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.06468

205.1

[M+Na]+

535.04662

212.9

[M-H]-

511.05012

203.4

[M+NH4]+

530.09122

210.7

[M+K]+

551.02056

208.3

[M+H-H2O]+

495.05466

192.6

[M+HCOO]-

557.05560

210.4

[M+CH3COO]-

571.07125

238.9

[M+Na-2H]-

533.03207

205.6

[M]+

512.05685

204.0

[M]-

512.05795

204.0

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

1,3-dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]propanedioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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