PubChemLite - 335665-86-6 (C22H20Cl2F3NO2)

Structural Information

Molecular Formula

SMILES

CCC1=C(NC(=O)C(=C1)[C@@](C#CC2CC2)(C(F)(F)F)OCC3=C(C=C(C=C3)Cl)Cl)C

InChI

InChI=1S/C22H20Cl2F3NO2/c1-3-15-10-18(20(29)28-13(15)2)21(22(25,26)27,9-8-14-4-5-14)30-12-16-6-7-17(23)11-19(16)24/h6-7,10-11,14H,3-5,12H2,1-2H3,(H,28,29)/t21-/m0/s1

InChIKey

JBBXZKWCOSKLNX-NRFANRHFSA-N

Compound name

3-[(2S)-4-cyclopropyl-2-[(2,4-dichlorophenyl)methoxy]-1,1,1-trifluorobut-3-yn-2-yl]-5-ethyl-6-methyl-1H-pyridin-2-one

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]+	458.08958	186.5
[M+Na]+	480.07152	202.9
[M-H]-	456.07502	189.0
[M+NH4]+	475.11612	191.8
[M+K]+	496.04546	189.7
[M+H-H2O]+	440.07956	174.0
[M+HCOO]-	502.08050	189.3
[M+CH3COO]-	516.09615	230.8
[M+Na-2H]-	478.05697	187.2
[M]+	457.08175	186.1
[M]-	457.08285	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.08958

186.5

[M+Na]+

480.07152

202.9

[M-H]-

456.07502

189.0

[M+NH4]+

475.11612

191.8

[M+K]+

496.04546

189.7

[M+H-H2O]+

440.07956

174.0

[M+HCOO]-

502.08050

189.3

[M+CH3COO]-

516.09615

230.8

[M+Na-2H]-

478.05697

187.2

[M]+

457.08175

186.1

[M]-

457.08285

186.1

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

335665-86-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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