CID 218757

41287-16-5

Structural Information

Molecular Formula
C14H23IN2O4S2
SMILES
C1=CC(=NC=C1I)OCCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C14H23IN2O4S2/c15-13-6-7-14(17-12-13)21-10-5-3-1-2-4-8-16-9-11-22-23(18,19)20/h6-7,12,16H,1-5,8-11H2,(H,18,19,20)
InChIKey
UMPSEGNTCDIXFF-UHFFFAOYSA-N
Compound name
5-iodo-2-[7-(2-sulfosulfanylethylamino)heptoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.0144 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.02168 200.0
[M+Na]+ 497.00362 197.4
[M-H]- 473.00712 192.3
[M+NH4]+ 492.04822 205.8
[M+K]+ 512.97756 197.0
[M+H-H2O]+ 457.01166 188.0
[M+HCOO]- 519.01260 204.8
[M+CH3COO]- 533.02825 216.9
[M+Na-2H]- 494.98907 188.4
[M]+ 474.01385 202.7
[M]- 474.01495 202.7
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.