CID 70927

Ethanethiol, 2-pentylamino-, hydrogen sulfate (ester)

Structural Information

Molecular Formula
C7H17NO3S2
SMILES
CCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C7H17NO3S2/c1-2-3-4-5-8-6-7-12-13(9,10)11/h8H,2-7H2,1H3,(H,9,10,11)
InChIKey
HPEMBKNBNFNSLU-UHFFFAOYSA-N
Compound name
1-(2-sulfosulfanylethylamino)pentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.06499 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07227 148.3
[M+Na]+ 250.05421 153.8
[M-H]- 226.05771 146.3
[M+NH4]+ 245.09881 165.7
[M+K]+ 266.02815 149.5
[M+H-H2O]+ 210.06225 142.5
[M+HCOO]- 272.06319 159.1
[M+CH3COO]- 286.07884 185.7
[M+Na-2H]- 248.03966 149.8
[M]+ 227.06444 151.9
[M]- 227.06554 151.9
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.