CID 3063118

Brn 4535679

Structural Information

Molecular Formula
C17H18O5
SMILES
CCC(C1=CC=C(C=C1)OC2=CC=C(O2)C(=O)C)C(=O)OC
InChI
InChI=1S/C17H18O5/c1-4-14(17(19)20-3)12-5-7-13(8-6-12)21-16-10-9-15(22-16)11(2)18/h5-10,14H,4H2,1-3H3
InChIKey
OLSOMZZQGWUITG-UHFFFAOYSA-N
Compound name
methyl 2-[4-(5-acetylfuran-2-yl)oxyphenyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.11542 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12270 168.7
[M+Na]+ 325.10464 179.7
[M+NH4]+ 320.14924 174.6
[M+K]+ 341.07858 177.3
[M-H]- 301.10814 171.5
[M+Na-2H]- 323.09009 173.3
[M]+ 302.11487 170.8
[M]- 302.11597 170.8
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.