CID 54675939

Brn 1333519

Structural Information

Molecular Formula
C19H10Cl4O5
SMILES
COC(=O)/C(=C\1/C(=C(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)O)/C3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C19H10Cl4O5/c1-27-18(25)15(9-4-12(22)7-13(23)5-9)17-16(24)14(19(26)28-17)8-2-10(20)6-11(21)3-8/h2-7,24H,1H3/b17-15-
InChIKey
RNUFZOVWXJZZQM-ICFOKQHNSA-N
Compound name
methyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.92822 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.93550 195.5
[M+Na]+ 480.91744 206.2
[M-H]- 456.92094 202.5
[M+NH4]+ 475.96204 206.0
[M+K]+ 496.89138 200.7
[M+H-H2O]+ 440.92548 191.2
[M+HCOO]- 502.92642 195.7
[M+CH3COO]- 516.94207 224.7
[M+Na-2H]- 478.90289 190.2
[M]+ 457.92767 202.0
[M]- 457.92877 202.0
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.