CID 21295120

4-(3,4-dichlorophenyl)-2-oxobutanoic acid

Structural Information

Molecular Formula
C10H8Cl2O3
SMILES
C1=CC(=C(C=C1CCC(=O)C(=O)O)Cl)Cl
InChI
InChI=1S/C10H8Cl2O3/c11-7-3-1-6(5-8(7)12)2-4-9(13)10(14)15/h1,3,5H,2,4H2,(H,14,15)
InChIKey
ZKRDTNHGGOKJNM-UHFFFAOYSA-N
Compound name
4-(3,4-dichlorophenyl)-2-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

245.98505 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.992326 144.7
[M+Na]+ 268.974268 154.3
[M-H]- 244.977774 146.9
[M+NH4]+ 264.018873 162.9
[M+K]+ 284.948208 149.1
[M+H-H2O]+ 228.982310 141.4
[M+HCOO]- 290.983251 157.1
[M+CH3COO]- 304.998901 188.6
[M+Na-2H]- 266.959716 147.2
[M]+ 245.98450142 148.8
[M]- 245.98559858 148.8
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

patents stripe