CID 3007752

Chembl167610

Structural Information

Molecular Formula
C19H24O3S
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCCC2=CC=C(S2)C
InChI
InChI=1S/C19H24O3S/c1-3-21-19(20)16-9-11-17(12-10-16)22-14-6-4-5-7-18-13-8-15(2)23-18/h8-13H,3-7,14H2,1-2H3
InChIKey
KYPGUJKICRJHDT-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.14462 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.15190 181.5
[M+Na]+ 355.13384 187.9
[M-H]- 331.13734 188.0
[M+NH4]+ 350.17844 197.9
[M+K]+ 371.10778 183.7
[M+H-H2O]+ 315.14188 174.1
[M+HCOO]- 377.14282 199.7
[M+CH3COO]- 391.15847 208.1
[M+Na-2H]- 353.11929 179.0
[M]+ 332.14407 189.1
[M]- 332.14517 189.1
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.