CID 43211339

3-[4-(trifluoromethoxy)phenyl]butanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

248.06602 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.073296 149.6
[M+Na]+ 271.055238 157.0
[M-H]- 247.058744 148.0
[M+NH4]+ 266.099843 166.1
[M+K]+ 287.029178 154.8
[M+H-H2O]+ 231.063280 141.5
[M+HCOO]- 293.064221 166.1
[M+CH3COO]- 307.079871 190.7
[M+Na-2H]- 269.040686 152.1
[M]+ 248.06547142 147.0
[M]- 248.06656858 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