PubChemLite - (3r,4s)-3-benzyloxy-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one (C22H17ClF3NO2)

Structural Information

Molecular Formula

SMILES

C1CC1C#C[C@]2([C@H](C(=O)NC3=C2C=C(C=C3)Cl)OCC4=CC=CC=C4)C(F)(F)F

InChI

InChI=1S/C22H17ClF3NO2/c23-16-8-9-18-17(12-16)21(22(24,25)26,11-10-14-6-7-14)19(20(28)27-18)29-13-15-4-2-1-3-5-15/h1-5,8-9,12,14,19H,6-7,13H2,(H,27,28)/t19-,21-/m0/s1

InChIKey

HNFVAPPGYDZGHE-FPOVZHCZSA-N

Compound name

(3R,4S)-6-chloro-4-(2-cyclopropylethynyl)-3-phenylmethoxy-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]+	420.09728	187.2
[M+Na]+	442.07922	203.9
[M-H]-	418.08272	190.3
[M+NH4]+	437.12382	195.2
[M+K]+	458.05316	189.5
[M+H-H2O]+	402.08726	174.3
[M+HCOO]-	464.08820	192.5
[M+CH3COO]-	478.10385	195.2
[M+Na-2H]-	440.06467	189.7
[M]+	419.08945	182.8
[M]-	419.09055	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.09728

187.2

[M+Na]+

442.07922

203.9

[M-H]-

418.08272

190.3

[M+NH4]+

437.12382

195.2

[M+K]+

458.05316

189.5

[M+H-H2O]+

402.08726

174.3

[M+HCOO]-

464.08820

192.5

[M+CH3COO]-

478.10385

195.2

[M+Na-2H]-

440.06467

189.7

[M]+

419.08945

182.8

[M]-

419.09055

182.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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