CID 139026694

2361645-45-4

Structural Information

Molecular Formula
C7H11NO4S
SMILES
C1CC2(CCS(=O)(=O)N2C1)C(=O)O
InChI
InChI=1S/C7H11NO4S/c9-6(10)7-2-1-4-8(7)13(11,12)5-3-7/h1-5H2,(H,9,10)
InChIKey
IYCNMCCUCUDUJY-UHFFFAOYSA-N
Compound name
1,1-dioxo-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]thiazole-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.04088 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.04816 141.2
[M+Na]+ 228.03010 150.4
[M-H]- 204.03360 143.4
[M+NH4]+ 223.07470 167.0
[M+K]+ 244.00404 148.9
[M+H-H2O]+ 188.03814 138.6
[M+HCOO]- 250.03908 155.9
[M+CH3COO]- 264.05473 175.3
[M+Na-2H]- 226.01555 143.9
[M]+ 205.04033 142.2
[M]- 205.04143 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.