CID 210362

21224-62-4

Structural Information

Molecular Formula
C14H23NO5S2
SMILES
COC1=C(C=C(C=C1)CCCCNCCSS(=O)(=O)O)OC
InChI
InChI=1S/C14H23NO5S2/c1-19-13-7-6-12(11-14(13)20-2)5-3-4-8-15-9-10-21-22(16,17)18/h6-7,11,15H,3-5,8-10H2,1-2H3,(H,16,17,18)
InChIKey
XPECYTOPDCVNQL-UHFFFAOYSA-N
Compound name
1,2-dimethoxy-4-[4-(2-sulfosulfanylethylamino)butyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.10178 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10906 177.4
[M+Na]+ 372.09100 182.4
[M-H]- 348.09450 178.3
[M+NH4]+ 367.13560 189.9
[M+K]+ 388.06494 177.2
[M+H-H2O]+ 332.09904 169.9
[M+HCOO]- 394.09998 188.3
[M+CH3COO]- 408.11563 208.3
[M+Na-2H]- 370.07645 178.3
[M]+ 349.10123 184.7
[M]- 349.10233 184.7
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.