CID 80478263

Ethyl 3-oxo-3-(1,3-thiazol-5-yl)propanoate

Structural Information

Molecular Formula
C8H9NO3S
SMILES
CCOC(=O)CC(=O)C1=CN=CS1
InChI
InChI=1S/C8H9NO3S/c1-2-12-8(11)3-6(10)7-4-9-5-13-7/h4-5H,2-3H2,1H3
InChIKey
VNKSPYXTDAPDCL-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-3-(1,3-thiazol-5-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

199.03032 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.03760 142.2
[M+Na]+ 222.01954 150.2
[M-H]- 198.02304 144.9
[M+NH4]+ 217.06414 162.3
[M+K]+ 237.99348 149.2
[M+H-H2O]+ 182.02758 136.0
[M+HCOO]- 244.02852 160.4
[M+CH3COO]- 258.04417 180.1
[M+Na-2H]- 220.00499 142.9
[M]+ 199.02977 146.9
[M]- 199.03087 146.9
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.