PubChemLite - 4-[6-amino-4-(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)-3-methyl-pyrazolo[3,4-d]pyrimidin-1-yl]-2,5-dichloro-benzenesulfonic acid (C22H16Cl3N7O3S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C2=NC(=NC(=C12)C3=C(N(N=C3C)C4=CC=CC=C4)Cl)N)C5=CC(=C(C=C5Cl)S(=O)(=O)O)Cl

InChI

InChI=1S/C22H16Cl3N7O3S/c1-10-17(20(25)31(29-10)12-6-4-3-5-7-12)19-18-11(2)30-32(21(18)28-22(26)27-19)15-8-14(24)16(9-13(15)23)36(33,34)35/h3-9H,1-2H3,(H2,26,27,28)(H,33,34,35)

InChIKey

GFJJSFPOGAREPT-UHFFFAOYSA-N

Compound name

4-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]-2,5-dichlorobenzenesulfonic 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]+	564.01738	227.3
[M+Na]+	585.99932	241.9
[M-H]-	562.00282	233.9
[M+NH4]+	581.04392	230.4
[M+K]+	601.97326	233.8
[M+H-H2O]+	546.00736	217.9
[M+HCOO]-	608.00830	224.4
[M+CH3COO]-	622.02395	234.0
[M+Na-2H]-	583.98477	222.7
[M]+	563.00955	236.7
[M]-	563.01065	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.01738

227.3

[M+Na]+

585.99932

241.9

[M-H]-

562.00282

233.9

[M+NH4]+

581.04392

230.4

[M+K]+

601.97326

233.8

[M+H-H2O]+

546.00736

217.9

[M+HCOO]-

608.00830

224.4

[M+CH3COO]-

622.02395

234.0

[M+Na-2H]-

583.98477

222.7

[M]+

563.00955

236.7

[M]-

563.01065

236.7

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]-2,5-dichloro-benzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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