PubChemLite - 2803840-82-4 (C24H23ClF2N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=NN1)N=C(N=C2OC3CCN(CC3)C)C4=CC(=C(C=C4)NS(=O)(=O)C5=C(C=CC(=C5)Cl)F)F

InChI

InChI=1S/C24H23ClF2N6O3S/c1-13-21-23(31-30-13)28-22(29-24(21)36-16-7-9-33(2)10-8-16)14-3-6-19(18(27)11-14)32-37(34,35)20-12-15(25)4-5-17(20)26/h3-6,11-12,16,32H,7-10H2,1-2H3,(H,28,29,30,31)

InChIKey

JYTNHYIPLJUSAJ-UHFFFAOYSA-N

Compound name

5-chloro-2-fluoro-N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

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]+	549.12818	226.6
[M+Na]+	571.11012	237.1
[M-H]-	547.11362	231.1
[M+NH4]+	566.15472	228.0
[M+K]+	587.08406	227.2
[M+H-H2O]+	531.11816	213.8
[M+HCOO]-	593.11910	228.2
[M+CH3COO]-	607.13475	231.9
[M+Na-2H]-	569.09557	224.8
[M]+	548.12035	228.8
[M]-	548.12145	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.12818

226.6

[M+Na]+

571.11012

237.1

[M-H]-

547.11362

231.1

[M+NH4]+

566.15472

228.0

[M+K]+

587.08406

227.2

[M+H-H2O]+

531.11816

213.8

[M+HCOO]-

593.11910

228.2

[M+CH3COO]-

607.13475

231.9

[M+Na-2H]-

569.09557

224.8

[M]+

548.12035

228.8

[M]-

548.12145

228.8

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

2803840-82-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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