CID 210335

21220-94-0

Structural Information

Molecular Formula
C12H27NO4S2
SMILES
COCCCCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H27NO4S2/c1-17-11-8-6-4-2-3-5-7-9-13-10-12-18-19(14,15)16/h13H,2-12H2,1H3,(H,14,15,16)
InChIKey
NNGKOQQUMCANGC-UHFFFAOYSA-N
Compound name
1-methoxy-9-(2-sulfosulfanylethylamino)nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.13815 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14543 171.6
[M+Na]+ 336.12737 174.7
[M-H]- 312.13087 168.5
[M+NH4]+ 331.17197 185.4
[M+K]+ 352.10131 169.7
[M+H-H2O]+ 296.13541 164.6
[M+HCOO]- 358.13635 181.2
[M+CH3COO]- 372.15200 202.4
[M+Na-2H]- 334.11282 171.4
[M]+ 313.13760 178.4
[M]- 313.13870 178.4
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.