CID 3007751

Chembl355488

Structural Information

Molecular Formula

C₁₉H₂₂O₄S

SMILES

CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=C(C=CS2)C

InChI

InChI=1S/C19H22O4S/c1-3-22-19(21)15-7-9-16(10-8-15)23-12-5-4-6-17(20)18-14(2)11-13-24-18/h7-11,13H,3-6,12H2,1-2H3

InChIKey

OHYCVWGBZDFSFK-UHFFFAOYSA-N

Compound name

ethyl 4-[5-(3-methylthiophen-2-yl)-5-oxopentoxy]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 346.12387 Da
Monoisotopic Mass: 4.5
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]+	347.131146	184.2
[M+Na]+	369.113088	190.3
[M-H]-	345.116594	190.8
[M+NH4]+	364.157693	199.7
[M+K]+	385.087028	186.7
[M+H-H2O]+	329.121130	176.8
[M+HCOO]-	391.122071	201.8
[M+CH3COO]-	405.137721	210.1
[M+Na-2H]-	367.098536	180.9
[M]+	346.12332142	192.0
[M]-	346.12441858	192.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.