CID 3063117

Brn 4532630

Structural Information

Molecular Formula
C17H18O5
SMILES
CCC(=O)C1=CC=C(O1)OC2=CC=C(C=C2)C(C)C(=O)OC
InChI
InChI=1S/C17H18O5/c1-4-14(18)15-9-10-16(22-15)21-13-7-5-12(6-8-13)11(2)17(19)20-3/h5-11H,4H2,1-3H3
InChIKey
BXQIXWRORDPESF-UHFFFAOYSA-N
Compound name
methyl 2-[4-(5-propanoylfuran-2-yl)oxyphenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.11542 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.122696 169.4
[M+Na]+ 325.104638 176.0
[M-H]- 301.108144 177.1
[M+NH4]+ 320.149243 184.7
[M+K]+ 341.078578 175.8
[M+H-H2O]+ 285.112680 162.5
[M+HCOO]- 347.113621 191.2
[M+CH3COO]- 361.129271 203.8
[M+Na-2H]- 323.090086 169.5
[M]+ 302.11487142 175.6
[M]- 302.11596858 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.