CID 3007749

Chembl167996

Structural Information

Molecular Formula
C19H22O4S
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CC=C(S2)C
InChI
InChI=1S/C19H22O4S/c1-3-22-19(21)15-8-10-16(11-9-15)23-13-5-4-6-17(20)18-12-7-14(2)24-18/h7-12H,3-6,13H2,1-2H3
InChIKey
ZVCOMPAEHKMMIA-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(5-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

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13115 184.2
[M+Na]+ 369.11309 190.3
[M-H]- 345.11659 190.8
[M+NH4]+ 364.15769 199.7
[M+K]+ 385.08703 186.7
[M+H-H2O]+ 329.12113 176.8
[M+HCOO]- 391.12207 201.8
[M+CH3COO]- 405.13772 210.1
[M+Na-2H]- 367.09854 180.9
[M]+ 346.12332 192.0
[M]- 346.12442 192.0
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.