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]+ 260.00795 154.3
[M+Na]+ 281.98989 159.0
[M-H]- 257.99339 151.1
[M+NH4]+ 277.03449 169.3
[M+K]+ 297.96383 152.8
[M+H-H2O]+ 241.99793 147.8
[M+HCOO]- 303.99887 158.3
[M+CH3COO]- 318.01452 189.7
[M+Na-2H]- 279.97534 154.4
[M]+ 259.00012 156.2
[M]- 259.00122 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.