CID 2777683

3-(3-trifluoromethylphenyl)propanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

293
Patents

218.05547 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.062746 142.1
[M+Na]+ 241.044688 150.2
[M-H]- 217.048194 140.6
[M+NH4]+ 236.089293 159.9
[M+K]+ 257.018628 147.2
[M+H-H2O]+ 201.052730 134.3
[M+HCOO]- 263.053671 159.7
[M+CH3COO]- 277.069321 184.8
[M+Na-2H]- 239.030136 146.3
[M]+ 218.05492142 138.3
[M]- 218.05601858 138.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe