PubChemLite - Chembl314128 (C22H16N2O4S2)

Structural Information

Molecular Formula

SMILES

C1/C(=C/2\C(=O)NC(=O)S2)/C3=CC=CC=C3S(=O)(=O)N1CC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C22H16N2O4S2/c25-21-20(29-22(26)23-21)18-13-24(30(27,28)19-8-4-3-7-17(18)19)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11H,12-13H2,(H,23,25,26)/b20-18-

InChIKey

PIIHARRTDRXXQT-ZZEZOPTASA-N

Compound name

(5E)-5-[2-(naphthalen-2-ylmethyl)-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]+	437.06243	198.9
[M+Na]+	459.04437	208.8
[M-H]-	435.04787	205.7
[M+NH4]+	454.08897	211.3
[M+K]+	475.01831	200.3
[M+H-H2O]+	419.05241	191.6
[M+HCOO]-	481.05335	204.3
[M+CH3COO]-	495.06900	207.1
[M+Na-2H]-	457.02982	199.3
[M]+	436.05460	199.1
[M]-	436.05570	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.06243

198.9

[M+Na]+

459.04437

208.8

[M-H]-

435.04787

205.7

[M+NH4]+

454.08897

211.3

[M+K]+

475.01831

200.3

[M+H-H2O]+

419.05241

191.6

[M+HCOO]-

481.05335

204.3

[M+CH3COO]-

495.06900

207.1

[M+Na-2H]-

457.02982

199.3

[M]+

436.05460

199.1

[M]-

436.05570

199.1

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

Chembl314128

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe