CID 218831

Pyridine, 2,2'-dithiobis(ethyleneiminohexamethyleneoxy)bis(5-bromo-, dihydrochloride

Structural Information

Molecular Formula
C26H40Br2N4O2S2
SMILES
C1=CC(=NC=C1Br)OCCCCCCNCCSSCCNCCCCCCOC2=NC=C(C=C2)Br
InChI
InChI=1S/C26H40Br2N4O2S2/c27-23-9-11-25(31-21-23)33-17-7-3-1-5-13-29-15-19-35-36-20-16-30-14-6-2-4-8-18-34-26-12-10-24(28)22-32-26/h9-12,21-22,29-30H,1-8,13-20H2
InChIKey
FRUCXMZGKSXWAL-UHFFFAOYSA-N
Compound name
6-(5-bromopyridin-2-yl)oxy-N-[2-[2-[6-(5-bromopyridin-2-yl)oxyhexylamino]ethyldisulfanyl]ethyl]hexan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.09595 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.10323 183.1
[M+Na]+ 685.08517 188.0
[M-H]- 661.08867 187.3
[M+NH4]+ 680.12977 189.0
[M+K]+ 701.05911 167.7
[M+H-H2O]+ 645.09321 187.1
[M+HCOO]- 707.09415 188.8
[M+CH3COO]- 721.10980 255.0
[M+Na-2H]- 683.07062 187.1
[M]+ 662.09540 223.1
[M]- 662.09650 223.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.