CID 86531

Mosher's acid

Structural Information

Molecular Formula
C10H9F3O3
SMILES
COC(C1=CC=CC=C1)(C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)
InChIKey
JJYKJUXBWFATTE-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

6731
Patents

234.05038 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.057656 145.1
[M+Na]+ 257.039598 152.7
[M-H]- 233.043104 143.6
[M+NH4]+ 252.084203 162.0
[M+K]+ 273.013538 150.7
[M+H-H2O]+ 217.047640 137.5
[M+HCOO]- 279.048581 161.4
[M+CH3COO]- 293.064231 186.1
[M+Na-2H]- 255.025046 151.0
[M]+ 234.04983142 141.8
[M]- 234.05092858 141.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe