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	223.9
[M+Na]+	539.19888	227.8
[M-H]-	515.20238	226.6
[M+NH4]+	534.24348	222.8
[M+K]+	555.17282	220.7
[M+H-H2O]+	499.20692	206.8
[M+HCOO]-	561.20786	233.8
[M+CH3COO]-	575.22351	247.8
[M+Na-2H]-	537.18433	224.5
[M]+	516.20911	218.7
[M]-	516.21021	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.21694

223.9

[M+Na]+

539.19888

227.8

[M-H]-

515.20238

226.6

[M+NH4]+

534.24348

222.8

[M+K]+

555.17282

220.7

[M+H-H2O]+

499.20692

206.8

[M+HCOO]-

561.20786

233.8

[M+CH3COO]-

575.22351

247.8

[M+Na-2H]-

537.18433

224.5

[M]+

516.20911

218.7

[M]-

516.21021

218.7

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

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