CID 210346

21224-45-3

Structural Information

Molecular Formula
C14H29NO4S2
SMILES
C1CCCC(CC1)OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C14H29NO4S2/c16-21(17,18)20-13-11-15-10-6-3-7-12-19-14-8-4-1-2-5-9-14/h14-15H,1-13H2,(H,16,17,18)
InChIKey
WSQGOWIPESTIOY-UHFFFAOYSA-N
Compound name
5-(2-sulfosulfanylethylamino)pentoxycycloheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1538 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.16108 178.1
[M+Na]+ 362.14302 175.8
[M-H]- 338.14652 177.9
[M+NH4]+ 357.18762 188.8
[M+K]+ 378.11696 176.8
[M+H-H2O]+ 322.15106 170.7
[M+HCOO]- 384.15200 184.1
[M+CH3COO]- 398.16765 205.4
[M+Na-2H]- 360.12847 176.3
[M]+ 339.15325 175.4
[M]- 339.15435 175.4
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.