CID 3063116

Brn 4517210

Structural Information

Molecular Formula
C16H16O5
SMILES
CC(C1=CC=C(C=C1)OC2=CC=C(O2)C(=O)C)C(=O)OC
InChI
InChI=1S/C16H16O5/c1-10(16(18)19-3)12-4-6-13(7-5-12)20-15-9-8-14(21-15)11(2)17/h4-10H,1-3H3
InChIKey
RJYSGSAZQWXQBS-UHFFFAOYSA-N
Compound name
methyl 2-[4-(5-acetylfuran-2-yl)oxyphenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.09976 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.107036 164.6
[M+Na]+ 311.088978 171.6
[M-H]- 287.092484 172.4
[M+NH4]+ 306.133583 180.4
[M+K]+ 327.062918 171.6
[M+H-H2O]+ 271.097020 157.9
[M+HCOO]- 333.097961 186.7
[M+CH3COO]- 347.113611 200.9
[M+Na-2H]- 309.074426 165.2
[M]+ 288.09921142 170.5
[M]- 288.10030858 170.5
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.