CID 21822956

5-(3,4-dichlorophenyl)pentanoic acid

Structural Information

Molecular Formula
C11H12Cl2O2
SMILES
C1=CC(=C(C=C1CCCCC(=O)O)Cl)Cl
InChI
InChI=1S/C11H12Cl2O2/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7H,1-4H2,(H,14,15)
InChIKey
RHSWIBGNIWRQNH-UHFFFAOYSA-N
Compound name
5-(3,4-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 148.7
[M+Na]+ 269.01066 157.9
[M-H]- 245.01416 150.5
[M+NH4]+ 264.05526 167.1
[M+K]+ 284.98460 152.0
[M+H-H2O]+ 229.01870 145.1
[M+HCOO]- 291.01964 161.2
[M+CH3COO]- 305.03529 189.5
[M+Na-2H]- 266.99611 151.7
[M]+ 246.02089 152.9
[M]- 246.02199 152.9
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

No patent data available for this compound.