PubChemLite - 3-[6-amino-4-(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)-3-methyl-pyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid (C22H18ClN7O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H18ClN7O3S/c1-12-17(20(23)29(27-12)14-7-4-3-5-8-14)19-18-13(2)28-30(21(18)26-22(24)25-19)15-9-6-10-16(11-15)34(31,32)33/h3-11H,1-2H3,(H2,24,25,26)(H,31,32,33)

InChIKey

SXQTZEQISROQPA-UHFFFAOYSA-N

Compound name

3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic 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]+	496.09532	218.1
[M+Na]+	518.07726	232.3
[M-H]-	494.08076	226.4
[M+NH4]+	513.12186	222.7
[M+K]+	534.05120	223.3
[M+H-H2O]+	478.08530	208.8
[M+HCOO]-	540.08624	225.7
[M+CH3COO]-	554.10189	226.4
[M+Na-2H]-	516.06271	216.5
[M]+	495.08749	225.9
[M]-	495.08859	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.09532

218.1

[M+Na]+

518.07726

232.3

[M-H]-

494.08076

226.4

[M+NH4]+

513.12186

222.7

[M+K]+

534.05120

223.3

[M+H-H2O]+

478.08530

208.8

[M+HCOO]-

540.08624

225.7

[M+CH3COO]-

554.10189

226.4

[M+Na-2H]-

516.06271

216.5

[M]+

495.08749

225.9

[M]-

495.08859

225.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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