CID 83950178

3-(3,5-dichlorophenyl)pentanoic acid

Structural Information

Molecular Formula
C11H12Cl2O2
SMILES
CCC(CC(=O)O)C1=CC(=CC(=C1)Cl)Cl
InChI
InChI=1S/C11H12Cl2O2/c1-2-7(5-11(14)15)8-3-9(12)6-10(13)4-8/h3-4,6-7H,2,5H2,1H3,(H,14,15)
InChIKey
DBIOQZSXDVBYQX-UHFFFAOYSA-N
Compound name
3-(3,5-dichlorophenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.02144 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.02872 148.0
[M+Na]+ 269.01066 157.0
[M-H]- 245.01416 150.0
[M+NH4]+ 264.05526 166.4
[M+K]+ 284.98460 151.6
[M+H-H2O]+ 229.01870 144.6
[M+HCOO]- 291.01964 159.6
[M+CH3COO]- 305.03529 190.3
[M+Na-2H]- 266.99611 149.9
[M]+ 246.02089 151.7
[M]- 246.02199 151.7
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