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]+ 232.027416 148.5
[M+Na]+ 254.009358 156.1
[M-H]- 230.012864 149.1
[M+NH4]+ 249.053963 170.4
[M+K]+ 269.983298 154.5
[M+H-H2O]+ 214.017400 145.6
[M+HCOO]- 276.018341 160.4
[M+CH3COO]- 290.033991 180.2
[M+Na-2H]- 251.994806 147.6
[M]+ 231.01959142 148.7
[M]- 231.02068858 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.