CID 218752

Brn 1654909

Structural Information

Molecular Formula
C13H22N2O4S2
SMILES
CC1=CN=C(C=C1)OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H22N2O4S2/c1-12-5-6-13(15-11-12)19-9-4-2-3-7-14-8-10-20-21(16,17)18/h5-6,11,14H,2-4,7-10H2,1H3,(H,16,17,18)
InChIKey
CZIXEOZHJUMELR-UHFFFAOYSA-N
Compound name
5-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 175.4
[M+Na]+ 357.09132 183.1
[M+NH4]+ 352.13592 180.6
[M+K]+ 373.06526 174.6
[M-H]- 333.09482 174.6
[M+Na-2H]- 355.07677 177.7
[M]+ 334.10155 176.9
[M]- 334.10265 176.9
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.