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 169.7
[M+Na]+ 359.02122 178.1
[M-H]- 335.02472 174.8
[M+NH4]+ 354.06582 184.1
[M+K]+ 374.99516 171.8
[M+H-H2O]+ 319.02926 164.4
[M+HCOO]- 381.03020 180.3
[M+CH3COO]- 395.04585 207.1
[M+Na-2H]- 357.00667 169.2
[M]+ 336.03145 174.1
[M]- 336.03255 174.1
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.