PubChemLite - Schembl25252528 (C15H8ClN9O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1NC2=NN(C(=N2)N)S(=O)(=O)C3=C(N=C4N3C=CS4)Cl)C#N)C#N

InChI

InChI=1S/C15H8ClN9O2S2/c16-11-12(24-3-4-28-15(24)21-11)29(26,27)25-13(19)22-14(23-25)20-10-2-1-8(6-17)9(5-10)7-18/h1-5H,(H3,19,20,22,23)

InChIKey

PRKCDHPXXHYWPB-UHFFFAOYSA-N

Compound name

4-[[5-amino-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-1,2,4-triazol-3-yl]amino]benzene-1,2-dicarbonitrile

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]+	446.00038	213.8
[M+Na]+	467.98232	226.7
[M-H]-	443.98582	216.5
[M+NH4]+	463.02692	219.5
[M+K]+	483.95626	221.4
[M+H-H2O]+	427.99036	196.6
[M+HCOO]-	489.99130	214.9
[M+CH3COO]-	504.00695	217.2
[M+Na-2H]-	465.96777	209.2
[M]+	444.99255	210.4
[M]-	444.99365	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.00038

213.8

[M+Na]+

467.98232

226.7

[M-H]-

443.98582

216.5

[M+NH4]+

463.02692

219.5

[M+K]+

483.95626

221.4

[M+H-H2O]+

427.99036

196.6

[M+HCOO]-

489.99130

214.9

[M+CH3COO]-

504.00695

217.2

[M+Na-2H]-

465.96777

209.2

[M]+

444.99255

210.4

[M]-

444.99365

210.4

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

Schembl25252528

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe