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 191.5
[M+Na]+ 468.97232 189.8
[M-H]- 444.97582 184.3
[M+NH4]+ 464.01692 198.4
[M+K]+ 484.94626 189.9
[M+H-H2O]+ 428.98036 180.0
[M+HCOO]- 490.98130 196.9
[M+CH3COO]- 504.99695 211.5
[M+Na-2H]- 466.95777 180.8
[M]+ 445.98255 193.7
[M]- 445.98365 193.7
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.