CID 217621

Brn 2475859

Structural Information

Molecular Formula
C12H19NO5S2
SMILES
C1=CC=C(C=C1)OCCOCCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H19NO5S2/c14-20(15,16)19-11-7-13-6-8-17-9-10-18-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,14,15,16)
InChIKey
PDKMSHKKBJXBEZ-UHFFFAOYSA-N
Compound name
2-[2-(2-sulfosulfanylethylamino)ethoxy]ethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.07047 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.077746 169.5
[M+Na]+ 344.059688 174.0
[M-H]- 320.063194 170.1
[M+NH4]+ 339.104293 182.7
[M+K]+ 360.033628 169.1
[M+H-H2O]+ 304.067730 162.1
[M+HCOO]- 366.068671 181.3
[M+CH3COO]- 380.084321 200.0
[M+Na-2H]- 342.045136 172.5
[M]+ 321.06992142 175.4
[M]- 321.07101858 175.4
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.