CID 218749

Brn 1503549

Structural Information

Molecular Formula
C12H19N3O6S2
SMILES
C1=CC(=NC=C1[N+](=O)[O-])OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H19N3O6S2/c16-15(17)11-4-5-12(14-10-11)21-8-3-1-2-6-13-7-9-22-23(18,19)20/h4-5,10,13H,1-3,6-9H2,(H,18,19,20)
InChIKey
SZMZPHUVKHKNPE-UHFFFAOYSA-N
Compound name
5-nitro-2-[5-(2-sulfosulfanylethylamino)pentoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.07153 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.07881 175.7
[M+Na]+ 388.06075 178.7
[M-H]- 364.06425 175.1
[M+NH4]+ 383.10535 184.7
[M+K]+ 404.03469 169.1
[M+H-H2O]+ 348.06879 171.7
[M+HCOO]- 410.06973 186.9
[M+CH3COO]- 424.08538 202.6
[M+Na-2H]- 386.04620 181.2
[M]+ 365.07098 178.2
[M]- 365.07208 178.2
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.