CID 3080099

127244-97-7

Structural Information

Molecular Formula
C13H9Cl3O4
SMILES
COC(=O)C(C1(C(=O)C(=C(O1)C2=CC=CC=C2)Cl)Cl)Cl
InChI
InChI=1S/C13H9Cl3O4/c1-19-12(18)10(15)13(16)11(17)8(14)9(20-13)7-5-3-2-4-6-7/h2-6,10H,1H3
InChIKey
QXDNHAANCASTGJ-UHFFFAOYSA-N
Compound name
methyl 2-chloro-2-(2,4-dichloro-3-oxo-5-phenylfuran-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.95663 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.96391 165.1
[M+Na]+ 356.94585 175.7
[M-H]- 332.94935 171.7
[M+NH4]+ 351.99045 182.8
[M+K]+ 372.91979 171.4
[M+H-H2O]+ 316.95389 162.0
[M+HCOO]- 378.95483 172.6
[M+CH3COO]- 392.97048 203.1
[M+Na-2H]- 354.93130 166.1
[M]+ 333.95608 171.8
[M]- 333.95718 171.8
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.