CID 218751

Brn 1654915

Structural Information

Molecular Formula
C13H22N2O4S2
SMILES
CC1=CC(=NC=C1)OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H22N2O4S2/c1-12-5-7-15-13(11-12)19-9-4-2-3-6-14-8-10-20-21(16,17)18/h5,7,11,14H,2-4,6,8-10H2,1H3,(H,16,17,18)
InChIKey
JLHPIYCYMLXDIC-UHFFFAOYSA-N
Compound name
4-methyl-2-[5-(2-sulfosulfanylethylamino)pentoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1021 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10938 173.7
[M+Na]+ 357.09132 178.9
[M-H]- 333.09482 173.3
[M+NH4]+ 352.13592 185.5
[M+K]+ 373.06526 173.2
[M+H-H2O]+ 317.09936 166.0
[M+HCOO]- 379.10030 183.8
[M+CH3COO]- 393.11595 204.6
[M+Na-2H]- 355.07677 175.4
[M]+ 334.10155 179.4
[M]- 334.10265 179.4
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.