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 165.5
[M+Na]+ 435.00182 174.2
[M-H]- 411.00532 167.8
[M+NH4]+ 430.04642 178.4
[M+K]+ 450.97576 159.3
[M+H-H2O]+ 395.00986 163.6
[M+HCOO]- 457.01080 174.2
[M+CH3COO]- 471.02645 212.8
[M+Na-2H]- 432.98727 170.2
[M]+ 412.01205 189.2
[M]- 412.01315 189.2
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.