CID 218760

S-(2-((5-((5-bromo-2-pyridinyl)oxy)pentyl)amino)-1-methylethyl) thiosulfate

Structural Information

Molecular Formula
C13H21BrN2O4S2
SMILES
CC(CNCCCCCOC1=NC=C(C=C1)Br)SS(=O)(=O)O
InChI
InChI=1S/C13H21BrN2O4S2/c1-11(21-22(17,18)19)9-15-7-3-2-4-8-20-13-6-5-12(14)10-16-13/h5-6,10-11,15H,2-4,7-9H2,1H3,(H,17,18,19)
InChIKey
ODNCCDXCUQRCLN-UHFFFAOYSA-N
Compound name
5-bromo-2-[5-(2-sulfosulfanylpropylamino)pentoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.0126 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.01988 166.1
[M+Na]+ 435.00182 174.5
[M-H]- 411.00532 168.4
[M+NH4]+ 430.04642 178.9
[M+K]+ 450.97576 160.1
[M+H-H2O]+ 395.00986 164.3
[M+HCOO]- 457.01080 173.7
[M+CH3COO]- 471.02645 213.5
[M+Na-2H]- 432.98727 169.9
[M]+ 412.01205 189.3
[M]- 412.01315 189.3
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.