CID 123131549

Chebi:183093

Structural Information

Molecular Formula
C6H13NO5S3
SMILES
CS(=O)CCCCC(=S)NOS(=O)(=O)O
InChI
InChI=1S/C6H13NO5S3/c1-14(8)5-3-2-4-6(13)7-12-15(9,10)11/h2-5H2,1H3,(H,7,13)(H,9,10,11)
InChIKey
FMJUTBOFNVTKSJ-UHFFFAOYSA-N
Compound name
(5-methylsulfinylpentanethioylamino) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.99557 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.002846 157.5
[M+Na]+ 297.984788 161.7
[M-H]- 273.988294 154.2
[M+NH4]+ 293.029393 171.5
[M+K]+ 313.958728 155.9
[M+H-H2O]+ 257.992830 150.9
[M+HCOO]- 319.993771 160.8
[M+CH3COO]- 334.009421 191.8
[M+Na-2H]- 295.970236 157.2
[M]+ 274.99502142 159.6
[M]- 274.99611858 159.6
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.