CID 23033667

Ethyl 3-oxo-4-(thiophen-2-yl)butanoate

Structural Information

Molecular Formula
C10H12O3S
SMILES
CCOC(=O)CC(=O)CC1=CC=CS1
InChI
InChI=1S/C10H12O3S/c1-2-13-10(12)7-8(11)6-9-4-3-5-14-9/h3-5H,2,6-7H2,1H3
InChIKey
BFMQNIQQBWPFJE-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-4-thiophen-2-ylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

212.05072 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05800 148.1
[M+Na]+ 235.03994 155.2
[M-H]- 211.04344 151.8
[M+NH4]+ 230.08454 169.0
[M+K]+ 251.01388 153.7
[M+H-H2O]+ 195.04798 142.4
[M+HCOO]- 257.04892 166.8
[M+CH3COO]- 271.06457 183.5
[M+Na-2H]- 233.02539 147.8
[M]+ 212.05017 153.0
[M]- 212.05127 153.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe