PubChemLite - (3r,4s)-6-chloro-4-(2-cyclopropylethynyl)-3-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one (C20H19ClF3NO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H19ClF3NO2/c1-12(2)8-10-27-17-18(26)25-16-6-5-14(21)11-15(16)19(17,20(22,23)24)9-7-13-3-4-13/h5-6,8,11,13,17H,3-4,10H2,1-2H3,(H,25,26)/t17-,19-/m0/s1

InChIKey

KFCRIEUETVTYDF-HKUYNNGSSA-N

Compound name

(3R,4S)-6-chloro-4-(2-cyclopropylethynyl)-3-(3-methylbut-2-enoxy)-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]+	398.11293	179.6
[M+Na]+	420.09487	195.6
[M-H]-	396.09837	180.8
[M+NH4]+	415.13947	189.0
[M+K]+	436.06881	182.4
[M+H-H2O]+	380.10291	168.6
[M+HCOO]-	442.10385	183.8
[M+CH3COO]-	456.11950	222.3
[M+Na-2H]-	418.08032	180.7
[M]+	397.10510	175.8
[M]-	397.10620	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.11293

179.6

[M+Na]+

420.09487

195.6

[M-H]-

396.09837

180.8

[M+NH4]+

415.13947

189.0

[M+K]+

436.06881

182.4

[M+H-H2O]+

380.10291

168.6

[M+HCOO]-

442.10385

183.8

[M+CH3COO]-

456.11950

222.3

[M+Na-2H]-

418.08032

180.7

[M]+

397.10510

175.8

[M]-

397.10620

175.8

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-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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