CID 138040410

2247102-42-5

Structural Information

Molecular Formula
C8H13NO4S
SMILES
CC12CCCN1S(=O)(=O)C(C2)C(=O)O
InChI
InChI=1S/C8H13NO4S/c1-8-3-2-4-9(8)14(12,13)6(5-8)7(10)11/h6H,2-5H2,1H3,(H,10,11)
InChIKey
ILHLKYQHASWNBN-UHFFFAOYSA-N
Compound name
3a-methyl-1,1-dioxo-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]thiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.05653 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.06381 147.6
[M+Na]+ 242.04575 154.1
[M+NH4]+ 237.09035 157.0
[M+K]+ 258.01969 149.0
[M-H]- 218.04925 145.4
[M+Na-2H]- 240.03120 150.2
[M]+ 219.05598 148.2
[M]- 219.05708 148.2
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.