PubChemLite - N-[(3r,4s)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]acetamide (C17H14ClF3N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H14ClF3N2O2/c1-9(24)22-14-15(25)23-13-5-4-11(18)8-12(13)16(14,17(19,20)21)7-6-10-2-3-10/h4-5,8,10,14H,2-3H2,1H3,(H,22,24)(H,23,25)/t14-,16-/m0/s1

InChIKey

NFCGSDSQXZSRBI-HOCLYGCPSA-N

Compound name

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

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]+	371.07686	172.7
[M+Na]+	393.05880	189.0
[M-H]-	369.06230	174.2
[M+NH4]+	388.10340	182.7
[M+K]+	409.03274	176.5
[M+H-H2O]+	353.06684	162.1
[M+HCOO]-	415.06778	178.5
[M+CH3COO]-	429.08343	219.1
[M+Na-2H]-	391.04425	175.4
[M]+	370.06903	167.5
[M]-	370.07013	167.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.07686

172.7

[M+Na]+

393.05880

189.0

[M-H]-

369.06230

174.2

[M+NH4]+

388.10340

182.7

[M+K]+

409.03274

176.5

[M+H-H2O]+

353.06684

162.1

[M+HCOO]-

415.06778

178.5

[M+CH3COO]-

429.08343

219.1

[M+Na-2H]-

391.04425

175.4

[M]+

370.06903

167.5

[M]-

370.07013

167.5

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

N-[(3r,4s)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe