CID 3015942

Diethyl (3-thienyl)malonate

Structural Information

Molecular Formula

C₁₁H₁₄O₄S

SMILES

CCOC(=O)C(C1=CSC=C1)C(=O)OCC

InChI

InChI=1S/C11H14O4S/c1-3-14-10(12)9(11(13)15-4-2)8-5-6-16-7-8/h5-7,9H,3-4H2,1-2H3

InChIKey

AURROROYQPIDRG-UHFFFAOYSA-N

Compound name

diethyl 2-thiophen-3-ylpropanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 42
Patents: 242.06128 Da
Monoisotopic Mass: 2.2
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]+	243.068556	156.3
[M+Na]+	265.050498	162.5
[M-H]-	241.054004	159.9
[M+NH4]+	260.095103	175.8
[M+K]+	281.024438	161.8
[M+H-H2O]+	225.058540	150.4
[M+HCOO]-	287.059481	173.8
[M+CH3COO]-	301.075131	188.7
[M+Na-2H]-	263.035946	154.5
[M]+	242.06073142	162.2
[M]-	242.06182858	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe