CID 218819

2,2'-(dithiobis(ethyleneiminotrimethyleneoxy))bis(5-chloropyridine) dihydrochloride

Structural Information

Molecular Formula
C20H28Cl2N4O2S2
SMILES
C1=CC(=NC=C1Cl)OCCCNCCSSCCNCCCOC2=NC=C(C=C2)Cl
InChI
InChI=1S/C20H28Cl2N4O2S2/c21-17-3-5-19(25-15-17)27-11-1-7-23-9-13-29-30-14-10-24-8-2-12-28-20-6-4-18(22)16-26-20/h3-6,15-16,23-24H,1-2,7-14H2
InChIKey
OKWJWHJLKVDOAR-UHFFFAOYSA-N
Compound name
3-(5-chloropyridin-2-yl)oxy-N-[2-[2-[3-(5-chloropyridin-2-yl)oxypropylamino]ethyldisulfanyl]ethyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.1031 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.11038 199.9
[M+Na]+ 513.09232 204.4
[M-H]- 489.09582 201.7
[M+NH4]+ 508.13692 206.3
[M+K]+ 529.06626 195.3
[M+H-H2O]+ 473.10036 191.4
[M+HCOO]- 535.10130 202.3
[M+CH3COO]- 549.11695 235.4
[M+Na-2H]- 511.07777 200.7
[M]+ 490.10255 209.4
[M]- 490.10365 209.4
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.