CID 91417

25350-44-1

Structural Information

Molecular Formula
C12H27NO3S2
SMILES
CC(C)CCCC(C)CCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H27NO3S2/c1-11(2)5-4-6-12(3)7-8-13-9-10-17-18(14,15)16/h11-13H,4-10H2,1-3H3,(H,14,15,16)
InChIKey
JCONBDKVSVCZHB-UHFFFAOYSA-N
Compound name
3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.14325 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.15053 170.9
[M+Na]+ 320.13247 175.3
[M+NH4]+ 315.17707 176.0
[M+K]+ 336.10641 168.3
[M-H]- 296.13597 168.1
[M+Na-2H]- 318.11792 169.5
[M]+ 297.14270 171.2
[M]- 297.14380 171.2
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.