PubChemLite - 7-(3-chlorophenyl)-n-cyclopentyl-8-(2-fluoro-4-pyridyl)-2-methylsulfanyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine (C22H20ClFN6S)

Structural Information

Molecular Formula

SMILES

CSC1=NC2=C(C(=NN2C(=N1)NC3CCCC3)C4=CC(=CC=C4)Cl)C5=CC(=NC=C5)F

InChI

InChI=1S/C22H20ClFN6S/c1-31-22-27-20-18(13-9-10-25-17(24)12-13)19(14-5-4-6-15(23)11-14)29-30(20)21(28-22)26-16-7-2-3-8-16/h4-6,9-12,16H,2-3,7-8H2,1H3,(H,26,27,28)

InChIKey

ZIEUOZHHVVKBJS-UHFFFAOYSA-N

Compound name

7-(3-chlorophenyl)-N-cyclopentyl-8-(2-fluoropyridin-4-yl)-2-methylsulfanylpyrazolo[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]+	455.12154	204.1
[M+Na]+	477.10348	216.2
[M-H]-	453.10698	211.6
[M+NH4]+	472.14808	212.4
[M+K]+	493.07742	206.4
[M+H-H2O]+	437.11152	192.4
[M+HCOO]-	499.11246	212.5
[M+CH3COO]-	513.12811	212.7
[M+Na-2H]-	475.08893	201.0
[M]+	454.11371	208.1
[M]-	454.11481	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.12154

204.1

[M+Na]+

477.10348

216.2

[M-H]-

453.10698

211.6

[M+NH4]+

472.14808

212.4

[M+K]+

493.07742

206.4

[M+H-H2O]+

437.11152

192.4

[M+HCOO]-

499.11246

212.5

[M+CH3COO]-

513.12811

212.7

[M+Na-2H]-

475.08893

201.0

[M]+

454.11371

208.1

[M]-

454.11481

208.1

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

7-(3-chlorophenyl)-n-cyclopentyl-8-(2-fluoro-4-pyridyl)-2-methylsulfanyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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