PubChemLite - 2231038-82-5 (C24H24FN7S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=NC(=NC(=C2)NC3=NNC(=C3)C4=CC(=CC=C4)F)SC5=CC=CC=C5

InChI

InChI=1S/C24H24FN7S/c1-31-10-12-32(13-11-31)23-16-21(27-24(28-23)33-19-8-3-2-4-9-19)26-22-15-20(29-30-22)17-6-5-7-18(25)14-17/h2-9,14-16H,10-13H2,1H3,(H2,26,27,28,29,30)

InChIKey

NIYBCVRMZHPXIV-UHFFFAOYSA-N

Compound name

N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-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]+	462.18706	205.6
[M+Na]+	484.16900	220.5
[M+NH4]+	479.21360	211.1
[M+K]+	500.14294	212.1
[M-H]-	460.17250	211.9
[M+Na-2H]-	482.15445	216.1
[M]+	461.17923	209.9
[M]-	461.18033	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.18706

205.6

[M+Na]+

484.16900

220.5

[M+NH4]+

479.21360

211.1

[M+K]+

500.14294

212.1

[M-H]-

460.17250

211.9

[M+Na-2H]-

482.15445

216.1

[M]+

461.17923

209.9

[M]-

461.18033

209.9

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

2231038-82-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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