CID 11806143

2-benzyl-3,3,3-trifluoropropanoic acid

Structural Information

Molecular Formula
C10H9F3O2
SMILES
C1=CC=C(C=C1)CC(C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H9F3O2/c11-10(12,13)8(9(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)
InChIKey
PANCHYASFLIUMK-UHFFFAOYSA-N
Compound name
2-benzyl-3,3,3-trifluoropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
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 142.5
[M+Na]+ 241.04469 149.4
[M-H]- 217.04819 140.7
[M+NH4]+ 236.08929 159.9
[M+K]+ 257.01863 146.9
[M+H-H2O]+ 201.05273 134.6
[M+HCOO]- 263.05367 159.1
[M+CH3COO]- 277.06932 184.5
[M+Na-2H]- 239.03014 146.1
[M]+ 218.05492 137.6
[M]- 218.05602 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