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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe