CID 22406871

151157-58-3

Structural Information

Molecular Formula

C₁₂H₁₁F₃O₂

SMILES

C1CC(C1)(C2=CC(=CC=C2)C(F)(F)F)C(=O)O

InChI

InChI=1S/C12H11F3O2/c13-12(14,15)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

OEIXASDDYLPZFJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 244.07112 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	245.078396	151.9
[M+Na]+	267.060338	158.5
[M-H]-	243.063844	153.6
[M+NH4]+	262.104943	164.0
[M+K]+	283.034278	158.2
[M+H-H2O]+	227.068380	139.6
[M+HCOO]-	289.069321	167.2
[M+CH3COO]-	303.084971	191.6
[M+Na-2H]-	265.045786	155.5
[M]+	244.07057142	155.0
[M]-	244.07166858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe