PubChemLite - 1974310-58-1 (C22H32Br2O8S2)

Structural Information

Molecular Formula

SMILES

COCCOCCOCCOC1=C(SC(=C1)Br)C2=C(C=C(S2)Br)OCCOCCOCCOC

InChI

InChI=1S/C22H32Br2O8S2/c1-25-3-5-27-7-9-29-11-13-31-17-15-19(23)33-21(17)22-18(16-20(24)34-22)32-14-12-30-10-8-28-6-4-26-2/h15-16H,3-14H2,1-2H3

InChIKey

JHRIENKQSLQOMU-UHFFFAOYSA-N

Compound name

5-bromo-2-[5-bromo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophene

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]+	646.99782	194.7
[M+Na]+	668.97976	203.8
[M-H]-	644.98326	203.4
[M+NH4]+	664.02436	206.8
[M+K]+	684.95370	189.1
[M+H-H2O]+	628.98780	201.3
[M+HCOO]-	690.98874	204.9
[M+CH3COO]-	705.00439	245.4
[M+Na-2H]-	666.96521	195.1
[M]+	645.98999	242.9
[M]-	645.99109	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.99782

194.7

[M+Na]+

668.97976

203.8

[M-H]-

644.98326

203.4

[M+NH4]+

664.02436

206.8

[M+K]+

684.95370

189.1

[M+H-H2O]+

628.98780

201.3

[M+HCOO]-

690.98874

204.9

[M+CH3COO]-

705.00439

245.4

[M+Na-2H]-

666.96521

195.1

[M]+

645.98999

242.9

[M]-

645.99109

242.9

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

1974310-58-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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