PubChemLite - N-[4-[4-(cyclopentylamino)-7-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]pyrimidin-2-yl]-4-methyl-thiazol-2-amine (C24H22FN9S)

Structural Information

Molecular Formula

SMILES

CC1=CSC(=N1)NC2=NC=CC(=N2)C3=C4N=CN=C(N4N=C3C5=CC=C(C=C5)F)NC6CCCC6

InChI

InChI=1S/C24H22FN9S/c1-14-12-35-24(29-14)32-22-26-11-10-18(31-22)19-20(15-6-8-16(25)9-7-15)33-34-21(19)27-13-28-23(34)30-17-4-2-3-5-17/h6-13,17H,2-5H2,1H3,(H,27,28,30)(H,26,29,31,32)

InChIKey

FIKKSZYYRXNVHD-UHFFFAOYSA-N

Compound name

N-[4-[4-(cyclopentylamino)-7-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-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]+	488.17758	203.6
[M+Na]+	510.15952	214.6
[M-H]-	486.16302	213.7
[M+NH4]+	505.20412	208.6
[M+K]+	526.13346	205.5
[M+H-H2O]+	470.16756	192.3
[M+HCOO]-	532.16850	217.2
[M+CH3COO]-	546.18415	211.7
[M+Na-2H]-	508.14497	200.9
[M]+	487.16975	205.9
[M]-	487.17085	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.17758

203.6

[M+Na]+

510.15952

214.6

[M-H]-

486.16302

213.7

[M+NH4]+

505.20412

208.6

[M+K]+

526.13346

205.5

[M+H-H2O]+

470.16756

192.3

[M+HCOO]-

532.16850

217.2

[M+CH3COO]-

546.18415

211.7

[M+Na-2H]-

508.14497

200.9

[M]+

487.16975

205.9

[M]-

487.17085

205.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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