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 144.1
[M+Na]+ 242.04575 153.7
[M-H]- 218.04925 146.4
[M+NH4]+ 237.09035 169.6
[M+K]+ 258.01969 151.9
[M+H-H2O]+ 202.05379 141.8
[M+HCOO]- 264.05473 158.4
[M+CH3COO]- 278.07038 179.4
[M+Na-2H]- 240.03120 145.9
[M]+ 219.05598 145.8
[M]- 219.05708 145.8
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.