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]+ 235.057656 145.0
[M+Na]+ 257.039598 152.9
[M-H]- 233.043104 143.7
[M+NH4]+ 252.084203 162.2
[M+K]+ 273.013538 151.0
[M+H-H2O]+ 217.047640 137.2
[M+HCOO]- 279.048581 161.9
[M+CH3COO]- 293.064231 187.0
[M+Na-2H]- 255.025046 148.1
[M]+ 234.04983142 141.9
[M]- 234.05092858 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