CID 218761

Brn 1520767

Structural Information

Molecular Formula
C19H35N3O8S4
SMILES
C1=CC(=NC(=C1)OCCCCCNCCSS(=O)(=O)O)OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C19H35N3O8S4/c23-33(24,25)31-16-12-20-10-3-1-5-14-29-18-8-7-9-19(22-18)30-15-6-2-4-11-21-13-17-32-34(26,27)28/h7-9,20-21H,1-6,10-17H2,(H,23,24,25)(H,26,27,28)
InChIKey
PBTJOTZZTRRCSV-UHFFFAOYSA-N
Compound name
2,6-bis[5-(2-sulfosulfanylethylamino)pentoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.1307 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.13798 219.4
[M+Na]+ 584.11992 217.1
[M-H]- 560.12342 212.2
[M+NH4]+ 579.16452 218.9
[M+K]+ 600.09386 205.7
[M+H-H2O]+ 544.12796 209.7
[M+HCOO]- 606.12890 215.0
[M+CH3COO]- 620.14455 240.0
[M+Na-2H]- 582.10537 224.1
[M]+ 561.13015 222.8
[M]- 561.13125 222.8
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.