CID 487990

Chembl92150

Structural Information

Molecular Formula
C17H20O5
SMILES
CC(C)(C)C(=O)OCC1C=C(C(=O)O1)C2=CC=C(C=C2)OC
InChI
InChI=1S/C17H20O5/c1-17(2,3)16(19)21-10-13-9-14(15(18)22-13)11-5-7-12(20-4)8-6-11/h5-9,13H,10H2,1-4H3
InChIKey
OJSHUPBZJHTODU-UHFFFAOYSA-N
Compound name
[4-(4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.13107 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13835 168.8
[M+Na]+ 327.12029 176.4
[M-H]- 303.12379 176.7
[M+NH4]+ 322.16489 184.7
[M+K]+ 343.09423 175.9
[M+H-H2O]+ 287.12833 162.8
[M+HCOO]- 349.12927 189.6
[M+CH3COO]- 363.14492 203.4
[M+Na-2H]- 325.10574 171.0
[M]+ 304.13052 174.8
[M]- 304.13162 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.