CID 210282

Brn 2981727

Structural Information

Molecular Formula
C13H27NO3S2
SMILES
C1CCCC(CC1)CCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H27NO3S2/c15-19(16,17)18-12-11-14-10-6-5-9-13-7-3-1-2-4-8-13/h13-14H,1-12H2,(H,15,16,17)
InChIKey
KEMSAOMZWFMOKB-UHFFFAOYSA-N
Compound name
4-(2-sulfosulfanylethylamino)butylcycloheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.14325 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15053 170.2
[M+Na]+ 332.13247 173.9
[M+NH4]+ 327.17707 175.7
[M+K]+ 348.10641 167.2
[M-H]- 308.13597 169.7
[M+Na-2H]- 330.11792 171.0
[M]+ 309.14270 171.1
[M]- 309.14380 171.1
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.