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 148.5
[M+Na]+ 254.00936 156.1
[M-H]- 230.01286 149.1
[M+NH4]+ 249.05396 170.4
[M+K]+ 269.98330 154.5
[M+H-H2O]+ 214.01740 145.6
[M+HCOO]- 276.01834 160.4
[M+CH3COO]- 290.03399 180.2
[M+Na-2H]- 251.99481 147.6
[M]+ 231.01959 148.7
[M]- 231.02069 148.7
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.