PubChemLite - Np10679 (C23H26F3N3O3)

Structural Information

Molecular Formula

SMILES

C1CC(=O)NC2=C1C=C(C=C2)OC[C@@H](CN3CCN(CC3)C4=CC=C(C=C4)C(F)(F)F)O

InChI

InChI=1S/C23H26F3N3O3/c24-23(25,26)17-2-4-18(5-3-17)29-11-9-28(10-12-29)14-19(30)15-32-20-6-7-21-16(13-20)1-8-22(31)27-21/h2-7,13,19,30H,1,8-12,14-15H2,(H,27,31)/t19-/m1/s1

InChIKey

QJKYLYXHWSCZQT-LJQANCHMSA-N

Compound name

6-[(2R)-2-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-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]+	450.19991	209.1
[M+Na]+	472.18185	212.0
[M-H]-	448.18535	207.1
[M+NH4]+	467.22645	212.2
[M+K]+	488.15579	204.4
[M+H-H2O]+	432.18989	194.6
[M+HCOO]-	494.19083	211.6
[M+CH3COO]-	508.20648	226.6
[M+Na-2H]-	470.16730	207.2
[M]+	449.19208	198.7
[M]-	449.19318	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.19991

209.1

[M+Na]+

472.18185

212.0

[M-H]-

448.18535

207.1

[M+NH4]+

467.22645

212.2

[M+K]+

488.15579

204.4

[M+H-H2O]+

432.18989

194.6

[M+HCOO]-

494.19083

211.6

[M+CH3COO]-

508.20648

226.6

[M+Na-2H]-

470.16730

207.2

[M]+

449.19208

198.7

[M]-

449.19318

198.7

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

Np10679

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe