CID 3080100

Brn 3624826

Structural Information

Molecular Formula
C14H11Cl3O4
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)C(O2)(C(C(=O)OC)Cl)Cl)Cl
InChI
InChI=1S/C14H11Cl3O4/c1-7-3-5-8(6-4-7)10-9(15)12(18)14(17,21-10)11(16)13(19)20-2/h3-6,11H,1-2H3
InChIKey
DZLNGVPJQWUUPW-UHFFFAOYSA-N
Compound name
methyl 2-chloro-2-[2,4-dichloro-5-(4-methylphenyl)-3-oxofuran-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.9723 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.97958 168.6
[M+Na]+ 370.96152 179.5
[M-H]- 346.96502 175.3
[M+NH4]+ 366.00612 186.0
[M+K]+ 386.93546 175.2
[M+H-H2O]+ 330.96956 165.7
[M+HCOO]- 392.97050 175.7
[M+CH3COO]- 406.98615 207.1
[M+Na-2H]- 368.94697 168.5
[M]+ 347.97175 176.0
[M]- 347.97285 176.0
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.