CID 255159

Ethyl 3-oxo-3-(thiophen-2-yl)propanoate

Structural Information

Molecular Formula
C9H10O3S
SMILES
CCOC(=O)CC(=O)C1=CC=CS1
InChI
InChI=1S/C9H10O3S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5H,2,6H2,1H3
InChIKey
VKSDKUXHVLZDHO-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-3-thiophen-2-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

309
Patents

198.03506 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.042336 143.5
[M+Na]+ 221.024278 151.1
[M-H]- 197.027784 147.5
[M+NH4]+ 216.068883 165.0
[M+K]+ 236.998218 149.8
[M+H-H2O]+ 181.032320 138.1
[M+HCOO]- 243.033261 162.5
[M+CH3COO]- 257.048911 180.5
[M+Na-2H]- 219.009726 143.7
[M]+ 198.03451142 148.0
[M]- 198.03560858 148.0
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