CID 209059

Brn 2985552

Structural Information

Molecular Formula
C12H23NO3S2
SMILES
C1CC(CC=C1)CCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H23NO3S2/c14-18(15,16)17-11-10-13-9-5-4-8-12-6-2-1-3-7-12/h1-2,12-13H,3-11H2,(H,14,15,16)
InChIKey
DRVHDTQUWCFVON-UHFFFAOYSA-N
Compound name
4-[4-(2-sulfosulfanylethylamino)butyl]cyclohexene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.11194 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11922 165.2
[M+Na]+ 316.10116 168.3
[M-H]- 292.10466 165.2
[M+NH4]+ 311.14576 179.7
[M+K]+ 332.07510 162.9
[M+H-H2O]+ 276.10920 158.5
[M+HCOO]- 338.11014 173.8
[M+CH3COO]- 352.12579 196.6
[M+Na-2H]- 314.08661 166.0
[M]+ 293.11139 165.8
[M]- 293.11249 165.8
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.