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]+ 322.07775 169.5
[M+Na]+ 344.05969 174.0
[M-H]- 320.06319 170.1
[M+NH4]+ 339.10429 182.7
[M+K]+ 360.03363 169.1
[M+H-H2O]+ 304.06773 162.1
[M+HCOO]- 366.06867 181.3
[M+CH3COO]- 380.08432 200.0
[M+Na-2H]- 342.04514 172.5
[M]+ 321.06992 175.4
[M]- 321.07102 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.