CID 210296

Brn 1986880

Structural Information

Molecular Formula
C12H25NO4S2
SMILES
C1CCC(CC1)OCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H25NO4S2/c14-19(15,16)18-11-9-13-8-4-5-10-17-12-6-2-1-3-7-12/h12-13H,1-11H2,(H,14,15,16)
InChIKey
FJHHAJOCIUIFJP-UHFFFAOYSA-N
Compound name
4-(2-sulfosulfanylethylamino)butoxycyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1225 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12978 169.2
[M+Na]+ 334.11172 170.9
[M-H]- 310.11522 168.6
[M+NH4]+ 329.15632 182.7
[M+K]+ 350.08566 166.3
[M+H-H2O]+ 294.11976 162.4
[M+HCOO]- 356.12070 176.6
[M+CH3COO]- 370.13635 199.1
[M+Na-2H]- 332.09717 169.6
[M]+ 311.12195 169.9
[M]- 311.12305 169.9
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.