CID 210347

Brn 1995727

Structural Information

Molecular Formula
C15H31NO3S2
SMILES
C1CCCC(CCC1)CCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C15H31NO3S2/c17-21(18,19)20-14-13-16-12-8-4-7-11-15-9-5-2-1-3-6-10-15/h15-16H,1-14H2,(H,17,18,19)
InChIKey
XSQXZMAAAROSMX-UHFFFAOYSA-N
Compound name
5-(2-sulfosulfanylethylamino)pentylcyclooctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.17453 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.18181 160.0
[M+Na]+ 360.16375 162.3
[M-H]- 336.16725 160.1
[M+NH4]+ 355.20835 166.0
[M+K]+ 376.13769 161.1
[M+H-H2O]+ 320.17179 156.2
[M+HCOO]- 382.17273 163.1
[M+CH3COO]- 396.18838 231.8
[M+Na-2H]- 358.14920 158.2
[M]+ 337.17398 159.8
[M]- 337.17508 159.8
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.