CID 3674691

1008023-63-9

Structural Information

Molecular Formula
C8H9NO5S
SMILES
C1CC2(N(C1=O)C(CS2)C(=O)O)C(=O)O
InChI
InChI=1S/C8H9NO5S/c10-5-1-2-8(7(13)14)9(5)4(3-15-8)6(11)12/h4H,1-3H2,(H,11,12)(H,13,14)
InChIKey
GGRNQYLYTAMESX-UHFFFAOYSA-N
Compound name
5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3,7a-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

231.02014 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.02742 150.1
[M+Na]+ 254.00936 155.1
[M+NH4]+ 249.05396 157.0
[M+K]+ 269.98330 153.4
[M-H]- 230.01286 146.7
[M+Na-2H]- 251.99481 149.7
[M]+ 231.01959 149.7
[M]- 231.02069 149.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.