CID 59854248

3854-37-3

Structural Information

Molecular Formula
C5H9NO4S
SMILES
C1CC(NS(=O)(=O)C1)C(=O)O
InChI
InChI=1S/C5H9NO4S/c7-5(8)4-2-1-3-11(9,10)6-4/h4,6H,1-3H2,(H,7,8)
InChIKey
XKGDUVCKMNVHAB-UHFFFAOYSA-N
Compound name
1,1-dioxothiazinane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

179.02522 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.032496 132.7
[M+Na]+ 202.014438 139.8
[M-H]- 178.017944 132.1
[M+NH4]+ 197.059043 152.1
[M+K]+ 217.988378 137.6
[M+H-H2O]+ 162.022480 128.3
[M+HCOO]- 224.023421 144.9
[M+CH3COO]- 238.039071 169.1
[M+Na-2H]- 199.999886 135.7
[M]+ 179.02467142 129.8
[M]- 179.02576858 129.8
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