CID 15024029

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

Structural Information

Molecular Formula
C9H6Cl2O3
SMILES
C1=CC(=C(C=C1CC(=O)C(=O)O)Cl)Cl
InChI
InChI=1S/C9H6Cl2O3/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3H,4H2,(H,13,14)
InChIKey
VXGFACIYULBZRD-UHFFFAOYSA-N
Compound name
3-(3,4-dichlorophenyl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

231.9694 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.97668 140.0
[M+Na]+ 254.95862 150.0
[M-H]- 230.96212 142.4
[M+NH4]+ 250.00322 158.8
[M+K]+ 270.93256 145.1
[M+H-H2O]+ 214.96666 136.9
[M+HCOO]- 276.96760 152.7
[M+CH3COO]- 290.98325 185.6
[M+Na-2H]- 252.94407 143.1
[M]+ 231.96885 143.7
[M]- 231.96995 143.7
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