CID 16218287

4-(4-fluorophenyl)-2-(trifluoromethyl)butanoic acid

Structural Information

Molecular Formula
C11H10F4O2
SMILES
C1=CC(=CC=C1CCC(C(=O)O)C(F)(F)F)F
InChI
InChI=1S/C11H10F4O2/c12-8-4-1-7(2-5-8)3-6-9(10(16)17)11(13,14)15/h1-2,4-5,9H,3,6H2,(H,16,17)
InChIKey
BPFKBGMJHBFEOE-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-2-(trifluoromethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.06169 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.06897 149.4
[M+Na]+ 273.05091 156.9
[M-H]- 249.05441 146.4
[M+NH4]+ 268.09551 165.7
[M+K]+ 289.02485 153.7
[M+H-H2O]+ 233.05895 140.5
[M+HCOO]- 295.05989 164.6
[M+CH3COO]- 309.07554 191.5
[M+Na-2H]- 271.03636 151.2
[M]+ 250.06114 144.0
[M]- 250.06224 144.0
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

No patent data available for this compound.