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 169.4
[M+Na]+ 325.10464 176.0
[M-H]- 301.10814 177.1
[M+NH4]+ 320.14924 184.7
[M+K]+ 341.07858 175.8
[M+H-H2O]+ 285.11268 162.5
[M+HCOO]- 347.11362 191.2
[M+CH3COO]- 361.12927 203.8
[M+Na-2H]- 323.09009 169.5
[M]+ 302.11487 175.6
[M]- 302.11597 175.6
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.