PubChemLite - Tc-n 1752 (C25H27F3N6O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1NC(=O)C)NC2=NC(=NC=N2)N3CCC(CC3)OCC4=CC=C(C=C4)OC(F)(F)F

InChI

InChI=1S/C25H27F3N6O3/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-19(11-13-34)36-14-18-6-8-20(9-7-18)37-25(26,27)28/h3-9,15,19H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33)

InChIKey

QLKAFHZJICDACE-UHFFFAOYSA-N

Compound name

N-[2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

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]+	517.21694	216.5
[M+Na]+	539.19888	225.1
[M+NH4]+	534.24348	217.8
[M+K]+	555.17282	220.1
[M-H]-	515.20238	217.0
[M+Na-2H]-	537.18433	222.3
[M]+	516.20911	217.3
[M]-	516.21021	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.21694

216.5

[M+Na]+

539.19888

225.1

[M+NH4]+

534.24348

217.8

[M+K]+

555.17282

220.1

[M-H]-

515.20238

217.0

[M+Na-2H]-

537.18433

222.3

[M]+

516.20911

217.3

[M]-

516.21021

217.3

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

Tc-n 1752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe