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]+ 233.07840 146.5
[M+Na]+ 255.06034 153.9
[M-H]- 231.06384 144.9
[M+NH4]+ 250.10494 163.7
[M+K]+ 271.03428 151.2
[M+H-H2O]+ 215.06838 138.6
[M+HCOO]- 277.06932 162.8
[M+CH3COO]- 291.08497 188.6
[M+Na-2H]- 253.04579 148.9
[M]+ 232.07057 142.3
[M]- 232.07167 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