PubChemLite - 4-[2-[[1-[2-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (C20H17F3N6O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(F)(F)F)N2C3=NC=NC(=C3C=N2)NCCC4=CC=C(C=C4)S(=O)(=O)N

InChI

InChI=1S/C20H17F3N6O2S/c21-20(22,23)16-3-1-2-4-17(16)29-19-15(11-28-29)18(26-12-27-19)25-10-9-13-5-7-14(8-6-13)32(24,30)31/h1-8,11-12H,9-10H2,(H2,24,30,31)(H,25,26,27)

InChIKey

NBKRZJXDUNNBKA-UHFFFAOYSA-N

Compound name

4-[2-[[1-[2-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]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]+	463.11586	204.9
[M+Na]+	485.09780	215.7
[M-H]-	461.10130	207.6
[M+NH4]+	480.14240	210.5
[M+K]+	501.07174	206.8
[M+H-H2O]+	445.10584	192.5
[M+HCOO]-	507.10678	216.0
[M+CH3COO]-	521.12243	212.3
[M+Na-2H]-	483.08325	209.5
[M]+	462.10803	205.3
[M]-	462.10913	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.11586

204.9

[M+Na]+

485.09780

215.7

[M-H]-

461.10130

207.6

[M+NH4]+

480.14240

210.5

[M+K]+

501.07174

206.8

[M+H-H2O]+

445.10584

192.5

[M+HCOO]-

507.10678

216.0

[M+CH3COO]-

521.12243

212.3

[M+Na-2H]-

483.08325

209.5

[M]+

462.10803

205.3

[M]-

462.10913

205.3

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

4-[2-[[1-[2-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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