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]+ 233.07840 147.3
[M+Na]+ 255.06034 153.8
[M-H]- 231.06384 145.3
[M+NH4]+ 250.10494 164.2
[M+K]+ 271.03428 151.0
[M+H-H2O]+ 215.06838 139.2
[M+HCOO]- 277.06932 163.6
[M+CH3COO]- 291.08497 187.5
[M+Na-2H]- 253.04579 150.3
[M]+ 232.07057 142.8
[M]- 232.07167 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