PubChemLite - (3r,4s)-6-chloro-4-(2-cyclopropylethynyl)-3-[(4-fluorophenyl)methoxy]-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one (C22H16ClF4NO2)

Structural Information

Molecular Formula

SMILES

C1CC1C#C[C@]2([C@H](C(=O)NC3=C2C=C(C=C3)Cl)OCC4=CC=C(C=C4)F)C(F)(F)F

InChI

InChI=1S/C22H16ClF4NO2/c23-15-5-8-18-17(11-15)21(22(25,26)27,10-9-13-1-2-13)19(20(29)28-18)30-12-14-3-6-16(24)7-4-14/h3-8,11,13,19H,1-2,12H2,(H,28,29)/t19-,21-/m0/s1

InChIKey

KHGVTTDVOXVNCE-FPOVZHCZSA-N

Compound name

(3R,4S)-6-chloro-4-(2-cyclopropylethynyl)-3-[(4-fluorophenyl)methoxy]-4-(trifluoromethyl)-1,3-dihydroquinolin-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]+	438.08785	187.0
[M+Na]+	460.06979	204.2
[M-H]-	436.07329	189.1
[M+NH4]+	455.11439	194.5
[M+K]+	476.04373	189.6
[M+H-H2O]+	420.07783	173.4
[M+HCOO]-	482.07877	191.4
[M+CH3COO]-	496.09442	194.8
[M+Na-2H]-	458.05524	188.6
[M]+	437.08002	182.0
[M]-	437.08112	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.08785

187.0

[M+Na]+

460.06979

204.2

[M-H]-

436.07329

189.1

[M+NH4]+

455.11439

194.5

[M+K]+

476.04373

189.6

[M+H-H2O]+

420.07783

173.4

[M+HCOO]-

482.07877

191.4

[M+CH3COO]-

496.09442

194.8

[M+Na-2H]-

458.05524

188.6

[M]+

437.08002

182.0

[M]-

437.08112

182.0

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

(3r,4s)-6-chloro-4-(2-cyclopropylethynyl)-3-[(4-fluorophenyl)methoxy]-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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