PubChemLite - Tl-895 (C25H26FN5O2)

Structural Information

Molecular Formula

SMILES

C=CC(=O)N1CCC(CC1)(CNC2=NC=NC(=C2C3=CC=C(C=C3)OC4=CC=CC=C4)N)F

InChI

InChI=1S/C25H26FN5O2/c1-2-21(32)31-14-12-25(26,13-15-31)16-28-24-22(23(27)29-17-30-24)18-8-10-20(11-9-18)33-19-6-4-3-5-7-19/h2-11,17H,1,12-16H2,(H3,27,28,29,30)

InChIKey

OXOXFDSEGFLWLU-UHFFFAOYSA-N

Compound name

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]prop-2-en-1-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]+	448.21434	209.5
[M+Na]+	470.19628	213.7
[M-H]-	446.19978	215.4
[M+NH4]+	465.24088	214.1
[M+K]+	486.17022	206.3
[M+H-H2O]+	430.20432	194.8
[M+HCOO]-	492.20526	224.2
[M+CH3COO]-	506.22091	215.2
[M+Na-2H]-	468.18173	210.7
[M]+	447.20651	203.5
[M]-	447.20761	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.21434

209.5

[M+Na]+

470.19628

213.7

[M-H]-

446.19978

215.4

[M+NH4]+

465.24088

214.1

[M+K]+

486.17022

206.3

[M+H-H2O]+

430.20432

194.8

[M+HCOO]-

492.20526

224.2

[M+CH3COO]-

506.22091

215.2

[M+Na-2H]-

468.18173

210.7

[M]+

447.20651

203.5

[M]-

447.20761

203.5

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

Tl-895

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe