CID 9149705

3-(2-chloro-6-fluorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H8ClFO2
SMILES
C1=CC(=C(C(=C1)Cl)CCC(=O)O)F
InChI
InChI=1S/C9H8ClFO2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKey
IJIZOJZUZZTIDJ-UHFFFAOYSA-N
Compound name
3-(2-chloro-6-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

202.01968 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.026956 136.2
[M+Na]+ 225.008898 146.0
[M-H]- 201.012404 137.7
[M+NH4]+ 220.053503 156.0
[M+K]+ 240.982838 141.6
[M+H-H2O]+ 185.016940 131.2
[M+HCOO]- 247.017881 153.4
[M+CH3COO]- 261.033531 181.5
[M+Na-2H]- 222.994346 140.5
[M]+ 202.01913142 137.5
[M]- 202.02022858 137.5
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