CID 12195552

(2s)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid

Structural Information

Molecular Formula
C11H11F3O2
SMILES
C[C@@H](CC1=CC=C(C=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H11F3O2/c1-7(10(15)16)6-8-2-4-9(5-3-8)11(12,13)14/h2-5,7H,6H2,1H3,(H,15,16)/t7-/m0/s1
InChIKey
KOPLOHWBAJQCOI-ZETCQYMHSA-N
Compound name
(2S)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

232.07112 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.078396 146.5
[M+Na]+ 255.060338 153.9
[M-H]- 231.063844 144.9
[M+NH4]+ 250.104943 163.7
[M+K]+ 271.034278 151.2
[M+H-H2O]+ 215.068380 138.6
[M+HCOO]- 277.069321 162.8
[M+CH3COO]- 291.084971 188.6
[M+Na-2H]- 253.045786 148.9
[M]+ 232.07057142 142.3
[M]- 232.07166858 142.3
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