CID 218542

Brn 1689938

Structural Information

Molecular Formula
C12H18Cl2N2O4S2
SMILES
C1=C(C=NC(=C1Cl)OCCCCCNCCSS(=O)(=O)O)Cl
InChI
InChI=1S/C12H18Cl2N2O4S2/c13-10-8-11(14)12(16-9-10)20-6-3-1-2-4-15-5-7-21-22(17,18)19/h8-9,15H,1-7H2,(H,17,18,19)
InChIKey
CJECIMVYFNJMEE-UHFFFAOYSA-N
Compound name
3,5-dichloro-2-[5-(2-sulfosulfanylethylamino)pentoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.0085 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.01578 177.2
[M+Na]+ 410.99772 184.0
[M-H]- 387.00122 177.4
[M+NH4]+ 406.04232 188.6
[M+K]+ 426.97166 176.5
[M+H-H2O]+ 371.00576 172.2
[M+HCOO]- 433.00670 178.4
[M+CH3COO]- 447.02235 210.6
[M+Na-2H]- 408.98317 178.2
[M]+ 388.00795 185.4
[M]- 388.00905 185.4
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.