CID 218541

40771-31-1

Structural Information

Molecular Formula
C12H19ClN2O4S2
SMILES
C1=CC(=NC=C1Cl)OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H19ClN2O4S2/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
JTRXPPVLPJRQIF-UHFFFAOYSA-N
Compound name
5-chloro-2-[5-(2-sulfosulfanylethylamino)pentoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.0475 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.05478 173.6
[M+Na]+ 377.03672 179.7
[M-H]- 353.04022 173.7
[M+NH4]+ 372.08132 185.6
[M+K]+ 393.01066 172.9
[M+H-H2O]+ 337.04476 167.3
[M+HCOO]- 399.04570 179.7
[M+CH3COO]- 413.06135 205.3
[M+Na-2H]- 375.02217 175.7
[M]+ 354.04695 180.7
[M]- 354.04805 180.7
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.