CID 61129880

2-methyl-3-[4-(trifluoromethoxy)phenyl]propanoic acid

Structural Information

Molecular Formula
C11H11F3O3
SMILES
CC(CC1=CC=C(C=C1)OC(F)(F)F)C(=O)O
InChI
InChI=1S/C11H11F3O3/c1-7(10(15)16)6-8-2-4-9(5-3-8)17-11(12,13)14/h2-5,7H,6H2,1H3,(H,15,16)
InChIKey
MRVJHZZQDZTGDM-UHFFFAOYSA-N
Compound name
2-methyl-3-[4-(trifluoromethoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

248.06602 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07330 149.6
[M+Na]+ 271.05524 157.0
[M-H]- 247.05874 148.0
[M+NH4]+ 266.09984 166.1
[M+K]+ 287.02918 154.8
[M+H-H2O]+ 231.06328 141.5
[M+HCOO]- 293.06422 166.1
[M+CH3COO]- 307.07987 190.7
[M+Na-2H]- 269.04069 152.1
[M]+ 248.06547 147.0
[M]- 248.06657 147.0
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