PubChemLite - (+/-)-2(1h)-quinolinone, 3-[(4-amino-3-fluorophenyl)methoxy]-6-chloro-4-(cyclopropylethynyl)-3,4-dihydro-4-(trifluoromethyl)-, (3r,4s)-, rel (C22H17ClF4N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H17ClF4N2O2/c23-14-4-6-18-15(10-14)21(22(25,26)27,8-7-12-1-2-12)19(20(30)29-18)31-11-13-3-5-17(28)16(24)9-13/h3-6,9-10,12,19H,1-2,11,28H2,(H,29,30)/t19-,21-/m0/s1

InChIKey

ZGNVOHIRCCCIKG-FPOVZHCZSA-N

Compound name

(3R,4S)-3-[(4-amino-3-fluorophenyl)methoxy]-6-chloro-4-(2-cyclopropylethynyl)-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]+	453.09874	190.7
[M+Na]+	475.08068	207.7
[M-H]-	451.08418	192.5
[M+NH4]+	470.12528	197.4
[M+K]+	491.05462	193.2
[M+H-H2O]+	435.08872	177.8
[M+HCOO]-	497.08966	195.4
[M+CH3COO]-	511.10531	232.7
[M+Na-2H]-	473.06613	191.4
[M]+	452.09091	184.9
[M]-	452.09201	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.09874

190.7

[M+Na]+

475.08068

207.7

[M-H]-

451.08418

192.5

[M+NH4]+

470.12528

197.4

[M+K]+

491.05462

193.2

[M+H-H2O]+

435.08872

177.8

[M+HCOO]-

497.08966

195.4

[M+CH3COO]-

511.10531

232.7

[M+Na-2H]-

473.06613

191.4

[M]+

452.09091

184.9

[M]-

452.09201

184.9

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

(+/-)-2(1h)-quinolinone, 3-[(4-amino-3-fluorophenyl)methoxy]-6-chloro-4-(cyclopropylethynyl)-3,4-dihydro-4-(trifluoromethyl)-, (3r,4s)-, rel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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