PubChemLite - Chembl85550 (C16H11ClN2O4S3)

Structural Information

Molecular Formula

SMILES

C1/C(=C/2\C(=O)NC(=O)S2)/C3=CC=CC=C3S(=O)(=O)N1CC4=CC=C(S4)Cl

InChI

InChI=1S/C16H11ClN2O4S3/c17-13-6-5-9(24-13)7-19-8-11(14-15(20)18-16(21)25-14)10-3-1-2-4-12(10)26(19,22)23/h1-6H,7-8H2,(H,18,20,21)/b14-11-

InChIKey

CQBCMTOXMHGHJO-KAMYIIQDSA-N

Compound name

(5E)-5-[2-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-ylidene]-1,3-thiazolidine-2,4-dione

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]+	426.96422	193.4
[M+Na]+	448.94616	205.2
[M-H]-	424.94966	200.1
[M+NH4]+	443.99076	208.7
[M+K]+	464.92010	196.6
[M+H-H2O]+	408.95420	191.2
[M+HCOO]-	470.95514	192.5
[M+CH3COO]-	484.97079	202.5
[M+Na-2H]-	446.93161	190.7
[M]+	425.95639	196.0
[M]-	425.95749	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.96422

193.4

[M+Na]+

448.94616

205.2

[M-H]-

424.94966

200.1

[M+NH4]+

443.99076

208.7

[M+K]+

464.92010

196.6

[M+H-H2O]+

408.95420

191.2

[M+HCOO]-

470.95514

192.5

[M+CH3COO]-

484.97079

202.5

[M+Na-2H]-

446.93161

190.7

[M]+

425.95639

196.0

[M]-

425.95749

196.0

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

Chembl85550

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe