CID 3063115

Brn 4517358

Structural Information

Molecular Formula
C16H16O5
SMILES
CCC(=O)C1=CC=C(O1)OC2=CC=C(C=C2)CC(=O)OC
InChI
InChI=1S/C16H16O5/c1-3-13(17)14-8-9-16(21-14)20-12-6-4-11(5-7-12)10-15(18)19-2/h4-9H,3,10H2,1-2H3
InChIKey
AXCJNVWXPDMOKO-UHFFFAOYSA-N
Compound name
methyl 2-[4-(5-propanoylfuran-2-yl)oxyphenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.09976 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10704 164.7
[M+Na]+ 311.08898 171.9
[M-H]- 287.09248 172.4
[M+NH4]+ 306.13358 180.5
[M+K]+ 327.06292 171.4
[M+H-H2O]+ 271.09702 157.7
[M+HCOO]- 333.09796 187.7
[M+CH3COO]- 347.11361 199.9
[M+Na-2H]- 309.07443 166.4
[M]+ 288.09921 171.1
[M]- 288.10031 171.1
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.