PubChemLite - Chembl224992 (C21H20O8S2)

Structural Information

Molecular Formula

SMILES

C1OC2=C(OC1)C=C(C=C2)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C3=CC4=C(OCCO4)C=C3

InChI

InChI=1S/C21H20O8S2/c22-30(23,11-5-16-1-3-18-20(13-16)28-9-7-26-18)15-31(24,25)12-6-17-2-4-19-21(14-17)29-10-8-27-19/h1-6,11-14H,7-10,15H2/b11-5+,12-6+

InChIKey

UNJDARAPEXSXAA-YDWXAUTNSA-N

Compound name

6-[(E)-2-[[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]sulfonylmethylsulfonyl]ethenyl]-2,3-dihydro-1,4-benzodioxine

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]+	465.06725	199.8
[M+Na]+	487.04919	205.4
[M-H]-	463.05269	208.6
[M+NH4]+	482.09379	204.7
[M+K]+	503.02313	205.3
[M+H-H2O]+	447.05723	193.3
[M+HCOO]-	509.05817	203.3
[M+CH3COO]-	523.07382	224.8
[M+Na-2H]-	485.03464	208.8
[M]+	464.05942	205.0
[M]-	464.06052	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.06725

199.8

[M+Na]+

487.04919

205.4

[M-H]-

463.05269

208.6

[M+NH4]+

482.09379

204.7

[M+K]+

503.02313

205.3

[M+H-H2O]+

447.05723

193.3

[M+HCOO]-

509.05817

203.3

[M+CH3COO]-

523.07382

224.8

[M+Na-2H]-

485.03464

208.8

[M]+

464.05942

205.0

[M]-

464.06052

205.0

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

Chembl224992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe