PubChemLite - 335665-80-0 (C22H20ClF4NO2)

Structural Information

Molecular Formula

SMILES

CCC1=C(NC(=O)C(=C1)[C@@](C#CC2CC2)(C(F)(F)F)OCC3=C(C=CC=C3Cl)F)C

InChI

InChI=1S/C22H20ClF4NO2/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

WRVPEPXWRIRSAM-NRFANRHFSA-N

Compound name

3-[(2S)-2-[(2-chloro-6-fluorophenyl)methoxy]-4-cyclopropyl-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]+	442.11916	185.7
[M+Na]+	464.10110	201.8
[M-H]-	440.10460	187.5
[M+NH4]+	459.14570	190.8
[M+K]+	480.07504	189.0
[M+H-H2O]+	424.10914	171.8
[M+HCOO]-	486.11008	191.7
[M+CH3COO]-	500.12573	229.9
[M+Na-2H]-	462.08655	186.3
[M]+	441.11133	183.0
[M]-	441.11243	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.11916

185.7

[M+Na]+

464.10110

201.8

[M-H]-

440.10460

187.5

[M+NH4]+

459.14570

190.8

[M+K]+

480.07504

189.0

[M+H-H2O]+

424.10914

171.8

[M+HCOO]-

486.11008

191.7

[M+CH3COO]-

500.12573

229.9

[M+Na-2H]-

462.08655

186.3

[M]+

441.11133

183.0

[M]-

441.11243

183.0

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

335665-80-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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