CID 218737

Brn 1486383

Structural Information

Molecular Formula
C10H15BrN2O4S2
SMILES
C1=CC(=NC=C1Br)OCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C10H15BrN2O4S2/c11-9-2-3-10(13-8-9)17-6-1-4-12-5-7-18-19(14,15)16/h2-3,8,12H,1,4-7H2,(H,14,15,16)
InChIKey
GDNKUULIIOQEJQ-UHFFFAOYSA-N
Compound name
5-bromo-2-[3-(2-sulfosulfanylethylamino)propoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.96567 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.97295 153.5
[M+Na]+ 392.95489 163.6
[M-H]- 368.95839 156.4
[M+NH4]+ 387.99949 168.1
[M+K]+ 408.92883 149.2
[M+H-H2O]+ 352.96293 152.2
[M+HCOO]- 414.96387 163.1
[M+CH3COO]- 428.97952 204.6
[M+Na-2H]- 390.94034 159.4
[M]+ 369.96512 176.3
[M]- 369.96622 176.3
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.