PubChemLite - 4-[6-amino-4-(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)-3-methyl-pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloro-benzenesulfonic acid (C22H17Cl2N7O3S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C2=NC(=NC(=C12)C3=C(N(N=C3C)C4=CC=CC=C4)Cl)N)C5=C(C=C(C=C5)S(=O)(=O)O)Cl

InChI

InChI=1S/C22H17Cl2N7O3S/c1-11-17(20(24)30(28-11)13-6-4-3-5-7-13)19-18-12(2)29-31(21(18)27-22(25)26-19)16-9-8-14(10-15(16)23)35(32,33)34/h3-10H,1-2H3,(H2,25,26,27)(H,32,33,34)

InChIKey

CJLZNPIFPINTGZ-UHFFFAOYSA-N

Compound name

4-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3-chlorobenzenesulfonic acid

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]+	530.05638	223.3
[M+Na]+	552.03832	237.9
[M-H]-	528.04182	231.1
[M+NH4]+	547.08292	227.3
[M+K]+	568.01226	229.1
[M+H-H2O]+	512.04636	214.0
[M+HCOO]-	574.04730	225.8
[M+CH3COO]-	588.06295	231.0
[M+Na-2H]-	550.02377	220.3
[M]+	529.04855	232.4
[M]-	529.04965	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.05638

223.3

[M+Na]+

552.03832

237.9

[M-H]-

528.04182

231.1

[M+NH4]+

547.08292

227.3

[M+K]+

568.01226

229.1

[M+H-H2O]+

512.04636

214.0

[M+HCOO]-

574.04730

225.8

[M+CH3COO]-

588.06295

231.0

[M+Na-2H]-

550.02377

220.3

[M]+

529.04855

232.4

[M]-

529.04965

232.4

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

4-[6-amino-4-(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)-3-methyl-pyrazolo[3,4-d]pyrimidin-1-yl]-3-chloro-benzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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