CID 2806237

Ccg-41292

Structural Information

Molecular Formula
C13H17NO5S
SMILES
C1CS(=O)(=O)CCN1C(CC2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C13H17NO5S/c15-11-3-1-10(2-4-11)9-12(13(16)17)14-5-7-20(18,19)8-6-14/h1-4,12,15H,5-9H2,(H,16,17)
InChIKey
WFLIHTZAPGLCMT-UHFFFAOYSA-N
Compound name
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

299.08273 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.090006 163.9
[M+Na]+ 322.071948 169.3
[M-H]- 298.075454 166.0
[M+NH4]+ 317.116553 178.1
[M+K]+ 338.045888 166.0
[M+H-H2O]+ 282.079990 157.5
[M+HCOO]- 344.080931 174.3
[M+CH3COO]- 358.096581 193.4
[M+Na-2H]- 320.057396 164.4
[M]+ 299.08218142 162.6
[M]- 299.08327858 162.6
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.