CID 45055342

Methyl 4-(2,4-dichloro-5-fluorophenyl)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C11H7Cl2FO4
SMILES
COC(=O)C(=O)CC(=O)C1=CC(=C(C=C1Cl)Cl)F
InChI
InChI=1S/C11H7Cl2FO4/c1-18-11(17)10(16)4-9(15)5-2-8(14)7(13)3-6(5)12/h2-3H,4H2,1H3
InChIKey
HPUPTZXLUMDIRU-UHFFFAOYSA-N
Compound name
methyl 4-(2,4-dichloro-5-fluorophenyl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.97055 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.97783 150.1
[M+Na]+ 314.95977 160.7
[M-H]- 290.96327 152.8
[M+NH4]+ 310.00437 167.4
[M+K]+ 330.93371 156.4
[M+H-H2O]+ 274.96781 145.8
[M+HCOO]- 336.96875 162.3
[M+CH3COO]- 350.98440 199.3
[M+Na-2H]- 312.94522 150.6
[M]+ 291.97000 156.0
[M]- 291.97110 156.0
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.