CID 2758181

5-(3,4-dichlorophenyl)-5-oxopentanoic acid

Structural Information

Molecular Formula
C11H10Cl2O3
SMILES
C1=CC(=C(C=C1C(=O)CCCC(=O)O)Cl)Cl
InChI
InChI=1S/C11H10Cl2O3/c12-8-5-4-7(6-9(8)13)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16)
InChIKey
XDNXUPLVNCSNBM-UHFFFAOYSA-N
Compound name
5-(3,4-dichlorophenyl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

260.0007 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.007976 149.4
[M+Na]+ 282.989918 158.6
[M-H]- 258.993424 151.4
[M+NH4]+ 278.034523 167.1
[M+K]+ 298.963858 153.2
[M+H-H2O]+ 242.997960 145.9
[M+HCOO]- 304.998901 161.5
[M+CH3COO]- 319.014551 191.5
[M+Na-2H]- 280.975366 151.4
[M]+ 260.00015142 153.8
[M]- 260.00124858 153.8
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