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-dichloropyridin-4-yl)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]+ 219.99266 138.5
[M+Na]+ 241.97460 148.8
[M-H]- 217.97810 139.3
[M+NH4]+ 237.01920 156.6
[M+K]+ 257.94854 143.7
[M+H-H2O]+ 201.98264 134.2
[M+HCOO]- 263.98358 150.6
[M+CH3COO]- 277.99923 183.2
[M+Na-2H]- 239.96005 143.2
[M]+ 218.98483 141.9
[M]- 218.98593 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.