PubChemLite - Schembl26299871 (C23H24F2N8O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1)NC2=NC(=NC(=C2C3CC3)C4=CN(C=N4)C)N(C)C5=C(C=C(C=C5F)S(=O)(=O)C)F

InChI

InChI=1S/C23H24F2N8O2S/c1-12-7-18(31-30-12)27-22-19(13-5-6-13)20(17-10-32(2)11-26-17)28-23(29-22)33(3)21-15(24)8-14(9-16(21)25)36(4,34)35/h7-11,13H,5-6H2,1-4H3,(H2,27,28,29,30,31)

InChIKey

POKVQQVLRJLUAK-UHFFFAOYSA-N

Compound name

5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

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]+	515.17838	220.9
[M+Na]+	537.16032	233.6
[M-H]-	513.16382	229.7
[M+NH4]+	532.20492	219.3
[M+K]+	553.13426	222.6
[M+H-H2O]+	497.16836	210.8
[M+HCOO]-	559.16930	234.0
[M+CH3COO]-	573.18495	227.8
[M+Na-2H]-	535.14577	216.8
[M]+	514.17055	227.1
[M]-	514.17165	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.17838

220.9

[M+Na]+

537.16032

233.6

[M-H]-

513.16382

229.7

[M+NH4]+

532.20492

219.3

[M+K]+

553.13426

222.6

[M+H-H2O]+

497.16836

210.8

[M+HCOO]-

559.16930

234.0

[M+CH3COO]-

573.18495

227.8

[M+Na-2H]-

535.14577

216.8

[M]+

514.17055

227.1

[M]-

514.17165

227.1

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

Schembl26299871

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe