CID 84685281

3-(3,5-dichloropyridin-4-yl)propanoic acid

Structural Information

Molecular Formula
C8H7Cl2NO2
SMILES
C1=C(C(=C(C=N1)Cl)CCC(=O)O)Cl
InChI
InChI=1S/C8H7Cl2NO2/c9-6-3-11-4-7(10)5(6)1-2-8(12)13/h3-4H,1-2H2,(H,12,13)
InChIKey
JUEBEXSPYIPYDK-UHFFFAOYSA-N
Compound name
3-(3,5-dichloro-4-pyridinyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.98538 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.992656 138.5
[M+Na]+ 241.974598 148.8
[M-H]- 217.978104 139.3
[M+NH4]+ 237.019203 156.6
[M+K]+ 257.948538 143.7
[M+H-H2O]+ 201.982640 134.2
[M+HCOO]- 263.983581 150.6
[M+CH3COO]- 277.999231 183.2
[M+Na-2H]- 239.960046 143.2
[M]+ 218.98483142 141.9
[M]- 218.98592858 141.9
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.