CID 3145946

Chebi:233560

Structural Information

Molecular Formula
C6H8N2O3S
SMILES
C(CC(=O)O)C1C(=O)NC(=S)N1
InChI
InChI=1S/C6H8N2O3S/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)
InChIKey
KUXWRHDAVRASKI-UHFFFAOYSA-N
Compound name
3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

188.02556 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03284 139.8
[M+Na]+ 211.01478 147.4
[M-H]- 187.01828 136.8
[M+NH4]+ 206.05938 157.0
[M+K]+ 226.98872 143.3
[M+H-H2O]+ 171.02282 134.4
[M+HCOO]- 233.02376 150.9
[M+CH3COO]- 247.03941 171.5
[M+Na-2H]- 209.00023 137.9
[M]+ 188.02501 136.5
[M]- 188.02611 136.5
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.