CID 9167232

878217-65-3

Structural Information

Molecular Formula

C₁₃H₁₃F₃O₂

SMILES

C1CCC(C1)(C2=CC(=CC=C2)C(F)(F)F)C(=O)O

InChI

InChI=1S/C13H13F3O2/c14-13(15,16)10-5-3-4-9(8-10)12(11(17)18)6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,17,18)

InChIKey

APRXSIMKSSZHHM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 258.08676 Da
Monoisotopic Mass: 3.7
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]+	259.09404	154.5
[M+Na]+	281.07598	161.5
[M-H]-	257.07948	155.9
[M+NH4]+	276.12058	174.1
[M+K]+	297.04992	157.8
[M+H-H2O]+	241.08402	146.9
[M+HCOO]-	303.08496	170.5
[M+CH3COO]-	317.10061	189.6
[M+Na-2H]-	279.06143	156.6
[M]+	258.08621	147.6
[M]-	258.08731	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe