CID 210299

Brn 1988190

Structural Information

Molecular Formula
C13H27NO4S2
SMILES
C1CCCC(CC1)OCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H27NO4S2/c15-20(16,17)19-12-10-14-9-5-6-11-18-13-7-3-1-2-4-8-13/h13-14H,1-12H2,(H,15,16,17)
InChIKey
UWIQSQLLKQZXMJ-UHFFFAOYSA-N
Compound name
4-(2-sulfosulfanylethylamino)butoxycycloheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.13815 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14543 174.3
[M+Na]+ 348.12737 172.4
[M-H]- 324.13087 174.3
[M+NH4]+ 343.17197 185.6
[M+K]+ 364.10131 173.6
[M+H-H2O]+ 308.13541 167.1
[M+HCOO]- 370.13635 180.6
[M+CH3COO]- 384.15200 202.6
[M+Na-2H]- 346.11282 172.9
[M]+ 325.13760 171.3
[M]- 325.13870 171.3
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.