PubChemLite - Quinolinone deriv. 7b (C17H14ClF3N2O3)

Structural Information

Molecular Formula

SMILES

COC(=O)N[C@H]1C(=O)NC2=C([C@@]1(C#CC3CC3)C(F)(F)F)C=C(C=C2)Cl

InChI

InChI=1S/C17H14ClF3N2O3/c1-26-15(25)23-13-14(24)22-12-5-4-10(18)8-11(12)16(13,17(19,20)21)7-6-9-2-3-9/h4-5,8-9,13H,2-3H2,1H3,(H,22,24)(H,23,25)/t13-,16+/m0/s1

InChIKey

WMGCMFXSGCPPGX-XJKSGUPXSA-N

Compound name

methyl N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]carbamate

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]+	387.07178	175.5
[M+Na]+	409.05372	191.6
[M-H]-	385.05722	176.9
[M+NH4]+	404.09832	184.9
[M+K]+	425.02766	179.6
[M+H-H2O]+	369.06176	164.9
[M+HCOO]-	431.06270	181.4
[M+CH3COO]-	445.07835	220.4
[M+Na-2H]-	407.03917	178.3
[M]+	386.06395	171.4
[M]-	386.06505	171.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.07178

175.5

[M+Na]+

409.05372

191.6

[M-H]-

385.05722

176.9

[M+NH4]+

404.09832

184.9

[M+K]+

425.02766

179.6

[M+H-H2O]+

369.06176

164.9

[M+HCOO]-

431.06270

181.4

[M+CH3COO]-

445.07835

220.4

[M+Na-2H]-

407.03917

178.3

[M]+

386.06395

171.4

[M]-

386.06505

171.4

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

Quinolinone deriv. 7b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe