PubChemLite - 8-[2-(butylamino)pyrimidin-4-yl]-n-cyclopentyl-7-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine (C24H27FN8)

Structural Information

Molecular Formula

SMILES

CCCCNC1=NC=CC(=N1)C2=C3N=CN=C(N3N=C2C4=CC=C(C=C4)F)NC5CCCC5

InChI

InChI=1S/C24H27FN8/c1-2-3-13-26-23-27-14-12-19(31-23)20-21(16-8-10-17(25)11-9-16)32-33-22(20)28-15-29-24(33)30-18-6-4-5-7-18/h8-12,14-15,18H,2-7,13H2,1H3,(H,26,27,31)(H,28,29,30)

InChIKey

AGPMCYLQRVXTFI-UHFFFAOYSA-N

Compound name

8-[2-(butylamino)pyrimidin-4-yl]-N-cyclopentyl-7-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine

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]+	447.24156	203.5
[M+Na]+	469.22350	210.9
[M-H]-	445.22700	209.1
[M+NH4]+	464.26810	208.0
[M+K]+	485.19744	201.5
[M+H-H2O]+	429.23154	188.7
[M+HCOO]-	491.23248	219.6
[M+CH3COO]-	505.24813	210.2
[M+Na-2H]-	467.20895	204.2
[M]+	446.23373	202.7
[M]-	446.23483	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.24156

203.5

[M+Na]+

469.22350

210.9

[M-H]-

445.22700

209.1

[M+NH4]+

464.26810

208.0

[M+K]+

485.19744

201.5

[M+H-H2O]+

429.23154

188.7

[M+HCOO]-

491.23248

219.6

[M+CH3COO]-

505.24813

210.2

[M+Na-2H]-

467.20895

204.2

[M]+

446.23373

202.7

[M]-

446.23483

202.7

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

8-[2-(butylamino)pyrimidin-4-yl]-n-cyclopentyl-7-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe