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 159.4
[M+Na]+ 299.08654 166.0
[M-H]- 275.09004 157.4
[M+NH4]+ 294.13114 174.8
[M+K]+ 315.06048 163.3
[M+H-H2O]+ 259.09458 150.9
[M+HCOO]- 321.09552 175.2
[M+CH3COO]- 335.11117 196.0
[M+Na-2H]- 297.07199 160.8
[M]+ 276.09677 157.4
[M]- 276.09787 157.4
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.