CID 210380

Brn 2154534

Structural Information

Molecular Formula
C13H21NO5S2
SMILES
COC1=CC=C(C=C1)OCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H21NO5S2/c1-18-12-4-6-13(7-5-12)19-10-3-2-8-14-9-11-20-21(15,16)17/h4-7,14H,2-3,8-11H2,1H3,(H,15,16,17)
InChIKey
ITIHKDXKSDQGGZ-UHFFFAOYSA-N
Compound name
1-methoxy-4-[4-(2-sulfosulfanylethylamino)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.08612 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.093396 173.5
[M+Na]+ 358.075338 178.3
[M-H]- 334.078844 174.3
[M+NH4]+ 353.119943 186.3
[M+K]+ 374.049278 173.2
[M+H-H2O]+ 318.083380 166.1
[M+HCOO]- 380.084321 184.9
[M+CH3COO]- 394.099971 204.1
[M+Na-2H]- 356.060786 175.5
[M]+ 335.08557142 180.1
[M]- 335.08666858 180.1
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.