CID 11499622

Methyl (2s)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate

Structural Information

Molecular Formula
C10H9F3O3
SMILES
COC(=O)[C@H](C1=CC=C(C=C1)C(F)(F)F)O
InChI
InChI=1S/C10H9F3O3/c1-16-9(15)8(14)6-2-4-7(5-3-6)10(11,12)13/h2-5,8,14H,1H3/t8-/m0/s1
InChIKey
ANLYXIOQZYHUAE-QMMMGPOBSA-N
Compound name
methyl (2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

234.05038 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.05766 145.0
[M+Na]+ 257.03960 152.9
[M-H]- 233.04310 143.7
[M+NH4]+ 252.08420 162.2
[M+K]+ 273.01354 151.0
[M+H-H2O]+ 217.04764 137.2
[M+HCOO]- 279.04858 161.9
[M+CH3COO]- 293.06423 187.0
[M+Na-2H]- 255.02505 148.1
[M]+ 234.04983 141.9
[M]- 234.05093 141.9
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