CID 167723658

3-(2-chloro-3-fluoropyridin-4-yl)propanoic acid

Structural Information

Molecular Formula
C8H7ClFNO2
SMILES
C1=CN=C(C(=C1CCC(=O)O)F)Cl
InChI
InChI=1S/C8H7ClFNO2/c9-8-7(10)5(3-4-11-8)1-2-6(12)13/h3-4H,1-2H2,(H,12,13)
InChIKey
KZJHUJMRIFCBRX-UHFFFAOYSA-N
Compound name
3-(2-chloro-3-fluoro-4-pyridinyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.01494 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.022216 135.8
[M+Na]+ 226.004158 145.9
[M-H]- 202.007664 135.8
[M+NH4]+ 221.048763 154.1
[M+K]+ 241.978098 141.7
[M+H-H2O]+ 186.012200 129.8
[M+HCOO]- 248.013141 152.0
[M+CH3COO]- 262.028791 181.1
[M+Na-2H]- 223.989606 140.6
[M]+ 203.01439142 137.1
[M]- 203.01548858 137.1
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.