CID 218741

Brn 1499301

Structural Information

Molecular Formula
C10H15N3O6S2
SMILES
C1=CC(=NC=C1[N+](=O)[O-])OCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C10H15N3O6S2/c14-13(15)9-2-3-10(12-8-9)19-6-1-4-11-5-7-20-21(16,17)18/h2-3,8,11H,1,4-7H2,(H,16,17,18)
InChIKey
SBQYWGXLAKUAKB-UHFFFAOYSA-N
Compound name
5-nitro-2-[3-(2-sulfosulfanylethylamino)propoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.04022 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04750 167.4
[M+Na]+ 360.02944 171.2
[M-H]- 336.03294 167.2
[M+NH4]+ 355.07404 177.5
[M+K]+ 376.00338 162.1
[M+H-H2O]+ 320.03748 163.7
[M+HCOO]- 382.03842 179.2
[M+CH3COO]- 396.05407 196.7
[M+Na-2H]- 358.01489 173.6
[M]+ 337.03967 169.1
[M]- 337.04077 169.1
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.