St-148 (C21H19N5OS2)

Structural Information

Molecular Formula

SMILES

C1CCC2=CC3=C(N=C2CC1)SC(=C3N)C(=O)NC4=NN=C(S4)C5=CC=CC=C5

InChI

InChI=1S/C21H19N5OS2/c22-16-14-11-13-9-5-2-6-10-15(13)23-20(14)28-17(16)18(27)24-21-26-25-19(29-21)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10,22H2,(H,24,26,27)

InChIKey

FGRXYHXHXBKKAK-UHFFFAOYSA-N

Compound name

6-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide

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]+	422.110376	200.4
[M+Na]+	444.092318	208.7
[M-H]-	420.095824	209.5
[M+NH4]+	439.136923	211.9
[M+K]+	460.066258	205.7
[M+H-H2O]+	404.100360	193.0
[M+HCOO]-	466.101301	210.7
[M+CH3COO]-	480.116951	208.7
[M+Na-2H]-	442.077766	199.3
[M]+	421.10255142	199.5
[M]-	421.10364858	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.110376

200.4

[M+Na]+

444.092318

208.7

[M-H]-

420.095824

209.5

[M+NH4]+

439.136923

211.9

[M+K]+

460.066258

205.7

[M+H-H2O]+

404.100360

193.0

[M+HCOO]-

466.101301

210.7

[M+CH3COO]-

480.116951

208.7

[M+Na-2H]-

442.077766

199.3

[M]+

421.10255142

199.5

[M]-

421.10364858

199.5

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

St-148

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe