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

patents stripe