PubChemLite - 335665-78-6 (C22H20F5NO2)

Structural Information

Molecular Formula

SMILES

CCC1=C(NC(=O)C(=C1)[C@@](C#CC2CC2)(C(F)(F)F)OCC3=C(C=CC=C3F)F)C

InChI

InChI=1S/C22H20F5NO2/c1-3-15-11-17(20(29)28-13(15)2)21(22(25,26)27,10-9-14-7-8-14)30-12-16-18(23)5-4-6-19(16)24/h4-6,11,14H,3,7-8,12H2,1-2H3,(H,28,29)/t21-/m0/s1

InChIKey

LXMKHFOOUFIQNM-NRFANRHFSA-N

Compound name

3-[(2S)-4-cyclopropyl-2-[(2,6-difluorophenyl)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]+	426.14870	184.9
[M+Na]+	448.13064	200.2
[M-H]-	424.13414	185.5
[M+NH4]+	443.17524	189.5
[M+K]+	464.10458	188.5
[M+H-H2O]+	408.13868	169.6
[M+HCOO]-	470.13962	193.7
[M+CH3COO]-	484.15527	229.2
[M+Na-2H]-	446.11609	185.1
[M]+	425.14087	179.0
[M]-	425.14197	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.14870

184.9

[M+Na]+

448.13064

200.2

[M-H]-

424.13414

185.5

[M+NH4]+

443.17524

189.5

[M+K]+

464.10458

188.5

[M+H-H2O]+

408.13868

169.6

[M+HCOO]-

470.13962

193.7

[M+CH3COO]-

484.15527

229.2

[M+Na-2H]-

446.11609

185.1

[M]+

425.14087

179.0

[M]-

425.14197

179.0

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

335665-78-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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