CID 121552546

Methyl 2-hydroxy-5-[4-(trifluoromethyl)phenyl]pentanoate

Structural Information

Molecular Formula
C13H15F3O3
SMILES
COC(=O)C(CCCC1=CC=C(C=C1)C(F)(F)F)O
InChI
InChI=1S/C13H15F3O3/c1-19-12(18)11(17)4-2-3-9-5-7-10(8-6-9)13(14,15)16/h5-8,11,17H,2-4H2,1H3
InChIKey
IEIFVPXMSCENBV-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-5-[4-(trifluoromethyl)phenyl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.09732 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10460 165.3
[M+Na]+ 299.08654 172.4
[M+NH4]+ 294.13114 169.1
[M+K]+ 315.06048 168.3
[M-H]- 275.09004 160.5
[M+Na-2H]- 297.07199 167.0
[M]+ 276.09677 164.5
[M]- 276.09787 164.5
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.