CID 218754

Brn 1498703

Structural Information

Molecular Formula
C13H21BrN2O4S2
SMILES
C1=CC(=NC=C1Br)OCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H21BrN2O4S2/c14-12-5-6-13(16-11-12)20-9-4-2-1-3-7-15-8-10-21-22(17,18)19/h5-6,11,15H,1-4,7-10H2,(H,17,18,19)
InChIKey
ROAKRDRZFFSRSF-UHFFFAOYSA-N
Compound name
5-bromo-2-[6-(2-sulfosulfanylethylamino)hexoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.0126 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.01988 164.9
[M+Na]+ 435.00182 164.1
[M+NH4]+ 430.04642 166.9
[M+K]+ 450.97576 162.8
[M-H]- 411.00532 163.0
[M+Na-2H]- 432.98727 165.6
[M]+ 412.01205 163.6
[M]- 412.01315 163.6
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.