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
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 298.15053 | 169.5 |
[M+Na]+ | 320.13247 | 172.1 |
[M-H]- | 296.13597 | 166.6 |
[M+NH4]+ | 315.17707 | 183.9 |
[M+K]+ | 336.10641 | 167.8 |
[M+H-H2O]+ | 280.14051 | 162.9 |
[M+HCOO]- | 342.14145 | 176.6 |
[M+CH3COO]- | 356.15710 | 202.0 |
[M+Na-2H]- | 318.11792 | 167.0 |
[M]+ | 297.14270 | 173.7 |
[M]- | 297.14380 | 173.7 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.