CID 21403420

68718-08-1

Structural Information

Molecular Formula
C10H9F3O2
SMILES
CC(C1=CC(=CC=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C10H9F3O2/c1-6(9(14)15)7-3-2-4-8(5-7)10(11,12)13/h2-6H,1H3,(H,14,15)
InChIKey
JUQMRSYCLKEWAV-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

218.05547 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06275 141.6
[M+Na]+ 241.04469 149.5
[M-H]- 217.04819 140.3
[M+NH4]+ 236.08929 159.4
[M+K]+ 257.01863 147.0
[M+H-H2O]+ 201.05273 134.0
[M+HCOO]- 263.05367 158.3
[M+CH3COO]- 277.06932 185.6
[M+Na-2H]- 239.03014 144.7
[M]+ 218.05492 137.2
[M]- 218.05602 137.2
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