CID 487993

Chembl88738

Structural Information

Molecular Formula
C16H16Cl2O4
SMILES
CC(C)(C)C(=O)OCC1C=C(C(=O)O1)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C16H16Cl2O4/c1-16(2,3)15(20)21-8-10-7-11(14(19)22-10)9-4-5-12(17)13(18)6-9/h4-7,10H,8H2,1-3H3
InChIKey
FPTPTFAICLBZDV-UHFFFAOYSA-N
Compound name
[4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

342.04257 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.04985 175.6
[M+Na]+ 365.03179 185.7
[M-H]- 341.03529 183.3
[M+NH4]+ 360.07639 191.6
[M+K]+ 381.00573 181.6
[M+H-H2O]+ 325.03983 171.2
[M+HCOO]- 387.04077 186.8
[M+CH3COO]- 401.05642 207.5
[M+Na-2H]- 363.01724 176.1
[M]+ 342.04202 183.4
[M]- 342.04312 183.4
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.