CID 112707048

1-[3-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C12H11F3O3
SMILES
C1CC(C1)(C2=CC(=CC=C2)OC(F)(F)F)C(=O)O
InChI
InChI=1S/C12H11F3O3/c13-12(14,15)18-9-4-1-3-8(7-9)11(10(16)17)5-2-6-11/h1,3-4,7H,2,5-6H2,(H,16,17)
InChIKey
AFBAYZJKVGWVEL-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

260.06604 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.073316 154.6
[M+Na]+ 283.055258 160.9
[M-H]- 259.058764 156.2
[M+NH4]+ 278.099863 165.9
[M+K]+ 299.029198 161.2
[M+H-H2O]+ 243.063300 142.0
[M+HCOO]- 305.064241 170.0
[M+CH3COO]- 319.079891 193.6
[M+Na-2H]- 281.040706 158.3
[M]+ 260.06549142 159.1
[M]- 260.06658858 159.1
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