PubChemLite - 72141-45-8 (C26H22F3N5O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=CC=N2)C(=O)C3=CC=C(C=C3)NC4=C5C=CC(=CC5=NC=C4)C(F)(F)F

InChI

InChI=1S/C26H22F3N5O/c27-26(28,29)19-6-9-21-22(10-12-30-23(21)17-19)32-20-7-4-18(5-8-20)25(35)34-15-13-33(14-16-34)24-3-1-2-11-31-24/h1-12,17H,13-16H2,(H,30,32)

InChIKey

YZNWCPNFYRJMEN-UHFFFAOYSA-N

Compound name

(4-pyridin-2-ylpiperazin-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]+	478.18492	208.8
[M+Na]+	500.16686	220.6
[M+NH4]+	495.21146	212.6
[M+K]+	516.14080	213.3
[M-H]-	476.17036	210.9
[M+Na-2H]-	498.15231	216.6
[M]+	477.17709	210.8
[M]-	477.17819	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.18492

208.8

[M+Na]+

500.16686

220.6

[M+NH4]+

495.21146

212.6

[M+K]+

516.14080

213.3

[M-H]-

476.17036

210.9

[M+Na-2H]-

498.15231

216.6

[M]+

477.17709

210.8

[M]-

477.17819

210.8

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

72141-45-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe