PubChemLite - Schembl6267266 (C22H19N7O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC4=CC=C(C=C4)S(=O)(=O)NC5=NC=CS5)C

InChI

InChI=1S/C22H19N7O2S2/c1-14-3-8-19(15(2)11-14)29-21-18(12-26-29)20(24-13-25-21)27-16-4-6-17(7-5-16)33(30,31)28-22-23-9-10-32-22/h3-13H,1-2H3,(H,23,28)(H,24,25,27)

InChIKey

KMCRFIXIUDMYAT-UHFFFAOYSA-N

Compound name

4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)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]+	478.11144	208.2
[M+Na]+	500.09338	220.8
[M-H]-	476.09688	218.1
[M+NH4]+	495.13798	215.0
[M+K]+	516.06732	212.0
[M+H-H2O]+	460.10142	200.3
[M+HCOO]-	522.10236	220.7
[M+CH3COO]-	536.11801	217.2
[M+Na-2H]-	498.07883	211.2
[M]+	477.10361	214.5
[M]-	477.10471	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.11144

208.2

[M+Na]+

500.09338

220.8

[M-H]-

476.09688

218.1

[M+NH4]+

495.13798

215.0

[M+K]+

516.06732

212.0

[M+H-H2O]+

460.10142

200.3

[M+HCOO]-

522.10236

220.7

[M+CH3COO]-

536.11801

217.2

[M+Na-2H]-

498.07883

211.2

[M]+

477.10361

214.5

[M]-

477.10471

214.5

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

Schembl6267266

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe