CID 16218289

4-phenyl-2-(trifluoromethyl)butanoic acid

Structural Information

Molecular Formula
C11H11F3O2
SMILES
C1=CC=C(C=C1)CCC(C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H11F3O2/c12-11(13,14)9(10(15)16)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKey
ILPBLRFRNISTEM-UHFFFAOYSA-N
Compound name
4-phenyl-2-(trifluoromethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

232.07112 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.078396 147.3
[M+Na]+ 255.060338 153.8
[M-H]- 231.063844 145.3
[M+NH4]+ 250.104943 164.2
[M+K]+ 271.034278 151.0
[M+H-H2O]+ 215.068380 139.2
[M+HCOO]- 277.069321 163.6
[M+CH3COO]- 291.084971 187.5
[M+Na-2H]- 253.045786 150.3
[M]+ 232.07057142 142.8
[M]- 232.07166858 142.8
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