CID 210264

Brn 1992300

Structural Information

Molecular Formula
C14H29NO4S2
SMILES
C1CCCC(CCC1)OCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C14H29NO4S2/c16-21(17,18)20-13-11-15-10-6-7-12-19-14-8-4-2-1-3-5-9-14/h14-15H,1-13H2,(H,16,17,18)
InChIKey
CODSRKOGTHGIQH-UHFFFAOYSA-N
Compound name
4-(2-sulfosulfanylethylamino)butoxycyclooctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1538 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.16108 159.4
[M+Na]+ 362.14302 161.9
[M-H]- 338.14652 159.6
[M+NH4]+ 357.18762 165.4
[M+K]+ 378.11696 160.9
[M+H-H2O]+ 322.15106 155.6
[M+HCOO]- 384.15200 162.8
[M+CH3COO]- 398.16765 231.5
[M+Na-2H]- 360.12847 158.0
[M]+ 339.15325 159.7
[M]- 339.15435 159.7
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.