CID 490092

Chembl152220

Structural Information

Molecular Formula
C19H22O5
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CC=C(O2)C
InChI
InChI=1S/C19H22O5/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
SNODIIYFOANIQX-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(5-methylfuran-2-yl)-5-oxopentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.14673 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15401 179.0
[M+Na]+ 353.13595 184.9
[M-H]- 329.13945 186.1
[M+NH4]+ 348.18055 193.1
[M+K]+ 369.10989 183.7
[M+H-H2O]+ 313.14399 171.4
[M+HCOO]- 375.14493 201.0
[M+CH3COO]- 389.16058 208.8
[M+Na-2H]- 351.12140 179.1
[M]+ 330.14618 186.4
[M]- 330.14728 186.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.