CID 5321943

1803566-72-4

Structural Information

Molecular Formula
C5H9NO3S
SMILES
C1CS(=O)CC(N1)C(=O)O
InChI
InChI=1S/C5H9NO3S/c7-5(8)4-3-10(9)2-1-6-4/h4,6H,1-3H2,(H,7,8)
InChIKey
XXMSBUDHKMHMTJ-UHFFFAOYSA-N
Compound name
1-oxo-1,4-thiazinane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

163.03032 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.03760 131.0
[M+Na]+ 186.01954 137.1
[M-H]- 162.02304 130.2
[M+NH4]+ 181.06414 149.1
[M+K]+ 201.99348 134.7
[M+H-H2O]+ 146.02758 125.6
[M+HCOO]- 208.02852 142.8
[M+CH3COO]- 222.04417 168.1
[M+Na-2H]- 184.00499 132.2
[M]+ 163.02977 126.8
[M]- 163.03087 126.8
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

patents stripe