CID 127018550

2-(3,4,5-trifluorophenyl)butanoic acid

Structural Information

Molecular Formula
C10H9F3O2
SMILES
CCC(C1=CC(=C(C(=C1)F)F)F)C(=O)O
InChI
InChI=1S/C10H9F3O2/c1-2-6(10(14)15)5-3-7(11)9(13)8(12)4-5/h3-4,6H,2H2,1H3,(H,14,15)
InChIKey
LIDZBQHINUGCNK-UHFFFAOYSA-N
Compound name
2-(3,4,5-trifluorophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

218.05547 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.062746 140.7
[M+Na]+ 241.044688 149.9
[M-H]- 217.048194 139.7
[M+NH4]+ 236.089293 158.9
[M+K]+ 257.018628 147.0
[M+H-H2O]+ 201.052730 132.9
[M+HCOO]- 263.053671 158.8
[M+CH3COO]- 277.069321 188.4
[M+Na-2H]- 239.030136 141.5
[M]+ 218.05492142 137.6
[M]- 218.05601858 137.6
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