CID 123131540

Chebi:183222

Structural Information

Molecular Formula
C6H13NO4S3
SMILES
CSCCCCC(=S)NOS(=O)(=O)O
InChI
InChI=1S/C6H13NO4S3/c1-13-5-3-2-4-6(12)7-11-14(8,9)10/h2-5H2,1H3,(H,7,12)(H,8,9,10)
InChIKey
ASMOKNJFABYERB-UHFFFAOYSA-N
Compound name
(5-methylsulfanylpentanethioylamino) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.00067 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.007946 154.3
[M+Na]+ 281.989888 159.0
[M-H]- 257.993394 151.1
[M+NH4]+ 277.034493 169.3
[M+K]+ 297.963828 152.8
[M+H-H2O]+ 241.997930 147.8
[M+HCOO]- 303.998871 158.3
[M+CH3COO]- 318.014521 189.7
[M+Na-2H]- 279.975336 154.4
[M]+ 259.00012142 156.2
[M]- 259.00121858 156.2
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.