PubChemLite - Chembl82572 (C24H18N2O4S2)

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)C5=CC=CC=C5

InChI

InChI=1S/C24H18N2O4S2/c27-23-22(31-24(28)25-23)20-15-26(32(29,30)21-9-5-4-8-19(20)21)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-13H,14-15H2,(H,25,27,28)/b22-20-

InChIKey

UHQUDDCJRZMPAV-XDOYNYLZSA-N

Compound name

(5E)-5-[1,1-dioxo-2-[(4-phenylphenyl)methyl]-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]+	463.07808	207.4
[M+Na]+	485.06002	216.6
[M-H]-	461.06352	216.4
[M+NH4]+	480.10462	217.4
[M+K]+	501.03396	207.6
[M+H-H2O]+	445.06806	199.1
[M+HCOO]-	507.06900	213.8
[M+CH3COO]-	521.08465	215.0
[M+Na-2H]-	483.04547	205.9
[M]+	462.07025	206.6
[M]-	462.07135	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.07808

207.4

[M+Na]+

485.06002

216.6

[M-H]-

461.06352

216.4

[M+NH4]+

480.10462

217.4

[M+K]+

501.03396

207.6

[M+H-H2O]+

445.06806

199.1

[M+HCOO]-

507.06900

213.8

[M+CH3COO]-

521.08465

215.0

[M+Na-2H]-

483.04547

205.9

[M]+

462.07025

206.6

[M]-

462.07135

206.6

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

Chembl82572

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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