PubChemLite - Chembl85526 (C18H13BrN2O4S2)

Structural Information

Molecular Formula

SMILES

C1/C(=C/2\C(=O)NC(=O)S2)/C3=CC=CC=C3S(=O)(=O)N1CC4=CC=C(C=C4)Br

InChI

InChI=1S/C18H13BrN2O4S2/c19-12-7-5-11(6-8-12)9-21-10-14(16-17(22)20-18(23)26-16)13-3-1-2-4-15(13)27(21,24)25/h1-8H,9-10H2,(H,20,22,23)/b16-14-

InChIKey

SZOYWQLWMBBAOH-PEZBUJJGSA-N

Compound name

(5E)-5-[2-[(4-bromophenyl)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]+	464.95728	178.2
[M+Na]+	486.93922	191.5
[M-H]-	462.94272	187.3
[M+NH4]+	481.98382	193.2
[M+K]+	502.91316	177.1
[M+H-H2O]+	446.94726	179.6
[M+HCOO]-	508.94820	184.3
[M+CH3COO]-	522.96385	189.9
[M+Na-2H]-	484.92467	180.4
[M]+	463.94945	197.1
[M]-	463.95055	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.95728

178.2

[M+Na]+

486.93922

191.5

[M-H]-

462.94272

187.3

[M+NH4]+

481.98382

193.2

[M+K]+

502.91316

177.1

[M+H-H2O]+

446.94726

179.6

[M+HCOO]-

508.94820

184.3

[M+CH3COO]-

522.96385

189.9

[M+Na-2H]-

484.92467

180.4

[M]+

463.94945

197.1

[M]-

463.95055

197.1

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

Chembl85526

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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