CID 218748

Brn 1491935

Structural Information

Molecular Formula
C12H19IN2O4S2
SMILES
C1=CC(=NC=C1I)OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H19IN2O4S2/c13-11-4-5-12(15-10-11)19-8-3-1-2-6-14-7-9-20-21(16,17)18/h4-5,10,14H,1-3,6-9H2,(H,16,17,18)
InChIKey
IRGXGIZCHCTASM-UHFFFAOYSA-N
Compound name
5-iodo-2-[5-(2-sulfosulfanylethylamino)pentoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.9831 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.99038 189.8
[M+Na]+ 468.97232 190.1
[M+NH4]+ 464.01692 190.6
[M+K]+ 484.94626 184.7
[M-H]- 444.97582 182.9
[M+Na-2H]- 466.95777 179.4
[M]+ 445.98255 187.4
[M]- 445.98365 187.4
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.