CID 3503171

3-(3-chloro-4-fluorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H8ClFO2
SMILES
C1=CC(=C(C=C1CCC(=O)O)Cl)F
InChI
InChI=1S/C9H8ClFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
InChIKey
XJSXYOSRQKEOSZ-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

202.01968 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.02696 136.2
[M+Na]+ 225.00890 146.0
[M-H]- 201.01240 137.7
[M+NH4]+ 220.05350 156.0
[M+K]+ 240.98284 141.6
[M+H-H2O]+ 185.01694 131.2
[M+HCOO]- 247.01788 153.4
[M+CH3COO]- 261.03353 181.5
[M+Na-2H]- 222.99435 140.5
[M]+ 202.01913 137.5
[M]- 202.02023 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