CID 60732553

Ethyl 2,4-dioxo-4-(thiophen-3-yl)butanoate

Structural Information

Molecular Formula
C10H10O4S
SMILES
CCOC(=O)C(=O)CC(=O)C1=CSC=C1
InChI
InChI=1S/C10H10O4S/c1-2-14-10(13)9(12)5-8(11)7-3-4-15-6-7/h3-4,6H,2,5H2,1H3
InChIKey
NOLPEOHACKQESP-UHFFFAOYSA-N
Compound name
ethyl 2,4-dioxo-4-thiophen-3-ylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

226.02998 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.037256 150.5
[M+Na]+ 249.019198 157.4
[M-H]- 225.022704 154.3
[M+NH4]+ 244.063803 170.5
[M+K]+ 264.993138 156.2
[M+H-H2O]+ 209.027240 144.8
[M+HCOO]- 271.028181 168.5
[M+CH3COO]- 285.043831 185.5
[M+Na-2H]- 247.004646 149.3
[M]+ 226.02943142 155.5
[M]- 226.03052858 155.5
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