PubChemLite - (3r,4s)-6-chloro-4-(2-cyclopropylethynyl)-3-(cyclopropylmethoxy)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one (C19H17ClF3NO2)

Structural Information

Molecular Formula

SMILES

C1CC1CO[C@H]2C(=O)NC3=C([C@]2(C#CC4CC4)C(F)(F)F)C=C(C=C3)Cl

InChI

InChI=1S/C19H17ClF3NO2/c20-13-5-6-15-14(9-13)18(19(21,22)23,8-7-11-1-2-11)16(17(25)24-15)26-10-12-3-4-12/h5-6,9,11-12,16H,1-4,10H2,(H,24,25)/t16-,18-/m0/s1

InChIKey

ZVQQKYKBCTUSBY-WMZOPIPTSA-N

Compound name

(3R,4S)-6-chloro-4-(2-cyclopropylethynyl)-3-(cyclopropylmethoxy)-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]+	384.09728	172.4
[M+Na]+	406.07922	189.8
[M-H]-	382.08272	177.1
[M+NH4]+	401.12382	178.1
[M+K]+	422.05316	177.1
[M+H-H2O]+	366.08726	164.7
[M+HCOO]-	428.08820	178.1
[M+CH3COO]-	442.10385	223.8
[M+Na-2H]-	404.06467	175.1
[M]+	383.08945	171.7
[M]-	383.09055	171.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.09728

172.4

[M+Na]+

406.07922

189.8

[M-H]-

382.08272

177.1

[M+NH4]+

401.12382

178.1

[M+K]+

422.05316

177.1

[M+H-H2O]+

366.08726

164.7

[M+HCOO]-

428.08820

178.1

[M+CH3COO]-

442.10385

223.8

[M+Na-2H]-

404.06467

175.1

[M]+

383.08945

171.7

[M]-

383.09055

171.7

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-(cyclopropylmethoxy)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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