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

15
Patents

260.0007 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.00798 149.4
[M+Na]+ 282.98992 158.6
[M-H]- 258.99342 151.4
[M+NH4]+ 278.03452 167.1
[M+K]+ 298.96386 153.2
[M+H-H2O]+ 242.99796 145.9
[M+HCOO]- 304.99890 161.5
[M+CH3COO]- 319.01455 191.5
[M+Na-2H]- 280.97537 151.4
[M]+ 260.00015 153.8
[M]- 260.00125 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