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 145.3
[M+Na]+ 249.98144 150.4
[M-H]- 225.98494 142.0
[M+NH4]+ 245.02604 161.2
[M+K]+ 265.95538 146.5
[M+H-H2O]+ 209.98948 139.8
[M+HCOO]- 271.99042 153.8
[M+CH3COO]- 286.00607 180.8
[M+Na-2H]- 247.96689 145.7
[M]+ 226.99167 146.3
[M]- 226.99277 146.3
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.