PubChemLite - Brn 0467362 (C28H23ClF3N3O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(C2=CC=C(C=C2)Cl)O)C(=O)C3=CC=C(C=C3)NC4=C5C=CC(=CC5=NC=C4)C(F)(F)F

InChI

InChI=1S/C28H23ClF3N3O2/c29-21-6-3-19(4-7-21)27(37)12-15-35(16-13-27)26(36)18-1-8-22(9-2-18)34-24-11-14-33-25-17-20(28(30,31)32)5-10-23(24)25/h1-11,14,17,37H,12-13,15-16H2,(H,33,34)

InChIKey

AZWPXPDYMDKHIC-UHFFFAOYSA-N

Compound name

[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone

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]+	526.15035	225.1
[M+Na]+	548.13229	231.7
[M-H]-	524.13579	229.6
[M+NH4]+	543.17689	229.8
[M+K]+	564.10623	222.2
[M+H-H2O]+	508.14033	209.5
[M+HCOO]-	570.14127	229.2
[M+CH3COO]-	584.15692	229.6
[M+Na-2H]-	546.11774	225.8
[M]+	525.14252	219.4
[M]-	525.14362	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.15035

225.1

[M+Na]+

548.13229

231.7

[M-H]-

524.13579

229.6

[M+NH4]+

543.17689

229.8

[M+K]+

564.10623

222.2

[M+H-H2O]+

508.14033

209.5

[M+HCOO]-

570.14127

229.2

[M+CH3COO]-

584.15692

229.6

[M+Na-2H]-

546.11774

225.8

[M]+

525.14252

219.4

[M]-

525.14362

219.4

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

Brn 0467362

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe