PubChemLite - Chembl225417 (C21H22Br2O8S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C(=C1)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=CC(=C(C=C2Br)OC)OC)Br)OC

InChI

InChI=1S/C21H22Br2O8S2/c1-28-18-9-14(16(22)11-20(18)30-3)5-7-32(24,25)13-33(26,27)8-6-15-10-19(29-2)21(31-4)12-17(15)23/h5-12H,13H2,1-4H3/b7-5+,8-6+

InChIKey

AXAHRHMMURZTDE-KQQUZDAGSA-N

Compound name

1-bromo-2-[(E)-2-[[(E)-2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]-4,5-dimethoxybenzene

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]+	624.91958	179.4
[M+Na]+	646.90152	189.0
[M-H]-	622.90502	187.6
[M+NH4]+	641.94612	188.7
[M+K]+	662.87546	172.3
[M+H-H2O]+	606.90956	185.3
[M+HCOO]-	668.91050	185.4
[M+CH3COO]-	682.92615	243.2
[M+Na-2H]-	644.88697	184.1
[M]+	623.91175	221.3
[M]-	623.91285	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.91958

179.4

[M+Na]+

646.90152

189.0

[M-H]-

622.90502

187.6

[M+NH4]+

641.94612

188.7

[M+K]+

662.87546

172.3

[M+H-H2O]+

606.90956

185.3

[M+HCOO]-

668.91050

185.4

[M+CH3COO]-

682.92615

243.2

[M+Na-2H]-

644.88697

184.1

[M]+

623.91175

221.3

[M]-

623.91285

221.3

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

Chembl225417

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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