CID 210283

Brn 2986621

Structural Information

Molecular Formula
C13H27NO4S2
SMILES
COC1CCC(CC1)CCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H27NO4S2/c1-18-13-7-5-12(6-8-13)4-2-3-9-14-10-11-19-20(15,16)17/h12-14H,2-11H2,1H3,(H,15,16,17)
InChIKey
PKZSSJLCJOHCSM-UHFFFAOYSA-N
Compound name
1-methoxy-4-[4-(2-sulfosulfanylethylamino)butyl]cyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.13815 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14543 173.1
[M+Na]+ 348.12737 175.1
[M-H]- 324.13087 172.6
[M+NH4]+ 343.17197 186.2
[M+K]+ 364.10131 170.3
[M+H-H2O]+ 308.13541 166.3
[M+HCOO]- 370.13635 180.0
[M+CH3COO]- 384.15200 203.2
[M+Na-2H]- 346.11282 172.5
[M]+ 325.13760 174.5
[M]- 325.13870 174.5
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.