CID 210268

Wr 4777

Structural Information

Molecular Formula
C15H25NO4S2
SMILES
CC1=CC=CC=C1OCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C15H25NO4S2/c1-14-8-4-5-9-15(14)20-12-7-3-2-6-10-16-11-13-21-22(17,18)19/h4-5,8-9,16H,2-3,6-7,10-13H2,1H3,(H,17,18,19)
InChIKey
ABWAOHWQEXXEKI-UHFFFAOYSA-N
Compound name
1-methyl-2-[6-(2-sulfosulfanylethylamino)hexoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.1225 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12978 179.7
[M+Na]+ 370.11172 187.2
[M+NH4]+ 365.15632 185.3
[M+K]+ 386.08566 178.1
[M-H]- 346.11522 179.6
[M+Na-2H]- 368.09717 182.1
[M]+ 347.12195 181.4
[M]- 347.12305 181.4
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.