PubChemLite - Schembl6263779 (C19H16Cl2N6O2S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCNC2=C3C=NN(C3=NC=N2)C4=C(C=C(C=C4)Cl)Cl)S(=O)(=O)N

InChI

InChI=1S/C19H16Cl2N6O2S/c20-13-3-6-17(16(21)9-13)27-19-15(10-26-27)18(24-11-25-19)23-8-7-12-1-4-14(5-2-12)30(22,28)29/h1-6,9-11H,7-8H2,(H2,22,28,29)(H,23,24,25)

InChIKey

HEJRWESLJWSNJX-UHFFFAOYSA-N

Compound name

4-[2-[[1-(2,4-dichlorophenyl)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]+	463.05052	204.0
[M+Na]+	485.03246	216.1
[M-H]-	461.03596	210.1
[M+NH4]+	480.07706	211.3
[M+K]+	501.00640	207.2
[M+H-H2O]+	445.04050	194.5
[M+HCOO]-	507.04144	210.4
[M+CH3COO]-	521.05709	212.5
[M+Na-2H]-	483.01791	207.4
[M]+	462.04269	211.2
[M]-	462.04379	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.05052

204.0

[M+Na]+

485.03246

216.1

[M-H]-

461.03596

210.1

[M+NH4]+

480.07706

211.3

[M+K]+

501.00640

207.2

[M+H-H2O]+

445.04050

194.5

[M+HCOO]-

507.04144

210.4

[M+CH3COO]-

521.05709

212.5

[M+Na-2H]-

483.01791

207.4

[M]+

462.04269

211.2

[M]-

462.04379

211.2

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

Schembl6263779

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe