CID 3007757

Chembl166474

Structural Information

Molecular Formula
C18H20O4S
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCC(=O)C2=CC=C(S2)C
InChI
InChI=1S/C18H20O4S/c1-3-21-18(20)14-7-9-15(10-8-14)22-12-4-5-16(19)17-11-6-13(2)23-17/h6-11H,3-5,12H2,1-2H3
InChIKey
HCMZGQNQDRAYEY-UHFFFAOYSA-N
Compound name
ethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.10822 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11550 179.7
[M+Na]+ 355.09744 186.2
[M-H]- 331.10094 186.5
[M+NH4]+ 350.14204 195.8
[M+K]+ 371.07138 182.9
[M+H-H2O]+ 315.10548 172.5
[M+HCOO]- 377.10642 197.6
[M+CH3COO]- 391.12207 207.2
[M+Na-2H]- 353.08289 176.9
[M]+ 332.10767 187.2
[M]- 332.10877 187.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.