CID 218735

Brn 1482486

Structural Information

Molecular Formula
C9H13BrN2O4S2
SMILES
C1=CC(=NC=C1Br)OCCNCCSS(=O)(=O)O
InChI
InChI=1S/C9H13BrN2O4S2/c10-8-1-2-9(12-7-8)16-5-3-11-4-6-17-18(13,14)15/h1-2,7,11H,3-6H2,(H,13,14,15)
InChIKey
NRJCXKSPPCEIAQ-UHFFFAOYSA-N
Compound name
5-bromo-2-[2-(2-sulfosulfanylethylamino)ethoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.95 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.95728 149.4
[M+Na]+ 378.93922 160.0
[M-H]- 354.94272 152.5
[M+NH4]+ 373.98382 164.6
[M+K]+ 394.91316 145.8
[M+H-H2O]+ 338.94726 148.3
[M+HCOO]- 400.94820 159.3
[M+CH3COO]- 414.96385 201.9
[M+Na-2H]- 376.92467 155.8
[M]+ 355.94945 171.9
[M]- 355.95055 171.9
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.