PubChemLite - Quinolinone deriv. 7a (C22H18ClF3N2O)

Structural Information

Molecular Formula

SMILES

C1CC1C#C[C@@]2([C@H](C(=O)NC3=C2C=C(C=C3)Cl)NCC4=CC=CC=C4)C(F)(F)F

InChI

InChI=1S/C22H18ClF3N2O/c23-16-8-9-18-17(12-16)21(22(24,25)26,11-10-14-6-7-14)19(20(29)28-18)27-13-15-4-2-1-3-5-15/h1-5,8-9,12,14,19,27H,6-7,13H2,(H,28,29)/t19-,21+/m0/s1

InChIKey

WGUIKGMVZBPELF-PZJWPPBQSA-N

Compound name

(3R,4R)-3-(benzylamino)-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]+	419.11328	187.4
[M+Na]+	441.09522	203.4
[M-H]-	417.09872	190.2
[M+NH4]+	436.13982	195.2
[M+K]+	457.06916	188.5
[M+H-H2O]+	401.10326	174.6
[M+HCOO]-	463.10420	193.5
[M+CH3COO]-	477.11985	195.0
[M+Na-2H]-	439.08067	190.3
[M]+	418.10545	181.3
[M]-	418.10655	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.11328

187.4

[M+Na]+

441.09522

203.4

[M-H]-

417.09872

190.2

[M+NH4]+

436.13982

195.2

[M+K]+

457.06916

188.5

[M+H-H2O]+

401.10326

174.6

[M+HCOO]-

463.10420

193.5

[M+CH3COO]-

477.11985

195.0

[M+Na-2H]-

439.08067

190.3

[M]+

418.10545

181.3

[M]-

418.10655

181.3

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

Quinolinone deriv. 7a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe