CID 209063

19143-04-5

Structural Information

Molecular Formula
C13H21NO5S2
SMILES
CCC(CNCCSS(=O)(=O)O)OC1=CC=C(C=C1)OC
InChI
InChI=1S/C13H21NO5S2/c1-3-11(10-14-8-9-20-21(15,16)17)19-13-6-4-12(18-2)5-7-13/h4-7,11,14H,3,8-10H2,1-2H3,(H,15,16,17)
InChIKey
VAWKCKSEPXDHCO-UHFFFAOYSA-N
Compound name
1-methoxy-4-[1-(2-sulfosulfanylethylamino)butan-2-yloxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.08612 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09340 174.3
[M+Na]+ 358.07534 181.3
[M+NH4]+ 353.11994 179.5
[M+K]+ 374.04928 174.0
[M-H]- 334.07884 173.5
[M+Na-2H]- 356.06079 176.5
[M]+ 335.08557 175.7
[M]- 335.08667 175.7
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.