CID 12060166

3,3,3-trifluoro-2-hydroxy-2-(4-methoxyphenyl)propionic acid

Structural Information

Molecular Formula
C10H9F3O4
SMILES
COC1=CC=C(C=C1)C(C(=O)O)(C(F)(F)F)O
InChI
InChI=1S/C10H9F3O4/c1-17-7-4-2-6(3-5-7)9(16,8(14)15)10(11,12)13/h2-5,16H,1H3,(H,14,15)
InChIKey
CLDPTGNQDNEKNP-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-hydroxy-2-(4-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.04529 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05257 147.8
[M+Na]+ 273.03451 155.7
[M-H]- 249.03801 145.2
[M+NH4]+ 268.07911 163.5
[M+K]+ 289.00845 153.5
[M+H-H2O]+ 233.04255 140.5
[M+HCOO]- 295.04349 162.7
[M+CH3COO]- 309.05914 186.9
[M+Na-2H]- 271.01996 152.7
[M]+ 250.04474 144.4
[M]- 250.04584 144.4
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.