CID 218755

Brn 1659349

Structural Information

Molecular Formula
C13H21ClN2O4S2
SMILES
C1=CC(=NC=C1Cl)OCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H21ClN2O4S2/c14-12-5-6-13(16-11-12)20-9-4-2-1-3-7-15-8-10-21-22(17,18)19/h5-6,11,15H,1-4,7-10H2,(H,17,18,19)
InChIKey
GZMFYOQJALCSLS-UHFFFAOYSA-N
Compound name
5-chloro-2-[6-(2-sulfosulfanylethylamino)hexoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.06314 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.07042 177.6
[M+Na]+ 391.05236 183.3
[M-H]- 367.05586 177.5
[M+NH4]+ 386.09696 189.1
[M+K]+ 407.02630 176.2
[M+H-H2O]+ 351.06040 171.1
[M+HCOO]- 413.06134 183.4
[M+CH3COO]- 427.07699 208.2
[M+Na-2H]- 389.03781 179.3
[M]+ 368.06259 185.1
[M]- 368.06369 185.1
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.