CID 210357

Ethanethiol, 2-(4-(p-ethylphenyl)butyl)amino-, hydrogen sulfate (ester)

Structural Information

Molecular Formula
C14H23NO3S2
SMILES
CCC1=CC=C(C=C1)CCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C14H23NO3S2/c1-2-13-6-8-14(9-7-13)5-3-4-10-15-11-12-19-20(16,17)18/h6-9,15H,2-5,10-12H2,1H3,(H,16,17,18)
InChIKey
YJIRACDAEDFLAI-UHFFFAOYSA-N
Compound name
1-ethyl-4-[4-(2-sulfosulfanylethylamino)butyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.11194 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.11922 172.7
[M+Na]+ 340.10116 180.8
[M+NH4]+ 335.14576 179.0
[M+K]+ 356.07510 171.4
[M-H]- 316.10466 173.1
[M+Na-2H]- 338.08661 175.6
[M]+ 317.11139 174.7
[M]- 317.11249 174.7
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.