CID 123131582

Chebi:183097

Structural Information

Molecular Formula
C5H9NO5S2
SMILES
C=C[C@@H](CC(=S)NOS(=O)(=O)O)O
InChI
InChI=1S/C5H9NO5S2/c1-2-4(7)3-5(12)6-11-13(8,9)10/h2,4,7H,1,3H2,(H,6,12)(H,8,9,10)/t4-/m0/s1
InChIKey
AVNALOICIMCLQH-BYPYZUCNSA-N
Compound name
[[(3R)-3-hydroxypent-4-enethioyl]amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.99222 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.99950 148.4
[M+Na]+ 249.98144 152.8
[M+NH4]+ 245.02604 152.6
[M+K]+ 265.95538 148.4
[M-H]- 225.98494 143.7
[M+Na-2H]- 247.96689 146.8
[M]+ 226.99167 147.9
[M]- 226.99277 147.9
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.