CID 487996

Chembl330232

Structural Information

Molecular Formula
C16H17ClO4
SMILES
CC(C)(C)C(=O)OCC1C=C(C(=O)O1)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C16H17ClO4/c1-16(2,3)15(19)20-9-12-8-13(14(18)21-12)10-5-4-6-11(17)7-10/h4-8,12H,9H2,1-3H3
InChIKey
BXQBRFNGZBVICQ-UHFFFAOYSA-N
Compound name
[4-(3-chlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.08154 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.08882 169.2
[M+Na]+ 331.07076 178.1
[M-H]- 307.07426 177.2
[M+NH4]+ 326.11536 185.9
[M+K]+ 347.04470 175.3
[M+H-H2O]+ 291.07880 164.1
[M+HCOO]- 353.07974 185.5
[M+CH3COO]- 367.09539 201.9
[M+Na-2H]- 329.05621 171.1
[M]+ 308.08099 175.5
[M]- 308.08209 175.5
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.