CID 67931099

122556-18-7

Structural Information

Molecular Formula
C5H7NO5S
SMILES
C1C(NC(=O)CS1(=O)=O)C(=O)O
InChI
InChI=1S/C5H7NO5S/c7-4-2-12(10,11)1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
InChIKey
JSRUCHVKGKSCRO-UHFFFAOYSA-N
Compound name
1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

193.00449 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.01177 133.5
[M+Na]+ 215.99371 141.5
[M-H]- 191.99721 133.2
[M+NH4]+ 211.03831 152.3
[M+K]+ 231.96765 139.2
[M+H-H2O]+ 176.00175 129.3
[M+HCOO]- 238.00269 146.0
[M+CH3COO]- 252.01834 171.8
[M+Na-2H]- 213.97916 136.1
[M]+ 193.00394 131.7
[M]- 193.00504 131.7
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

patents stripe