CID 2799459

36983-36-5

Structural Information

Molecular Formula
C10H10O4S
SMILES
CCOC(=O)C(=O)CC(=O)C1=CC=CS1
InChI
InChI=1S/C10H10O4S/c1-2-14-10(13)8(12)6-7(11)9-4-3-5-15-9/h3-5H,2,6H2,1H3
InChIKey
GCCFYXYKJZUHMI-UHFFFAOYSA-N
Compound name
ethyl 2,4-dioxo-4-thiophen-2-ylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

91
Patents

226.02998 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.03726 150.5
[M+Na]+ 249.01920 157.4
[M-H]- 225.02270 154.3
[M+NH4]+ 244.06380 170.5
[M+K]+ 264.99314 156.2
[M+H-H2O]+ 209.02724 144.8
[M+HCOO]- 271.02818 168.5
[M+CH3COO]- 285.04383 185.5
[M+Na-2H]- 247.00465 149.3
[M]+ 226.02943 155.5
[M]- 226.03053 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

No patent data available for this compound.