CID 3064539

4-(2',4'-dichlorobiphenylyl)-2-methyl-4-oxobutanoic acid

Structural Information

Molecular Formula
C17H14Cl2O3
SMILES
CC(CC(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)Cl)Cl)C(=O)O
InChI
InChI=1S/C17H14Cl2O3/c1-10(17(21)22)8-16(20)12-4-2-11(3-5-12)14-7-6-13(18)9-15(14)19/h2-7,9-10H,8H2,1H3,(H,21,22)
InChIKey
WKGJVKRGKJFBTL-UHFFFAOYSA-N
Compound name
4-[4-(2,4-dichlorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.032 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.03928 172.8
[M+Na]+ 359.02122 187.6
[M+NH4]+ 354.06582 180.3
[M+K]+ 374.99516 180.3
[M-H]- 335.02472 175.7
[M+Na-2H]- 357.00667 179.9
[M]+ 336.03145 176.4
[M]- 336.03255 176.4
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.