CID 89994193

1418128-91-2

Structural Information

Molecular Formula

C₁₁H₉F₃O₂

SMILES

C1CC1(C2=CC=C(C=C2)C(=O)O)C(F)(F)F

InChI

InChI=1S/C11H9F3O2/c12-11(13,14)10(5-6-10)8-3-1-7(2-4-8)9(15)16/h1-4H,5-6H2,(H,15,16)

InChIKey

BAVKPLHRLZECNA-UHFFFAOYSA-N

Compound name

4-[1-(trifluoromethyl)cyclopropyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 230.05547 Da
Monoisotopic Mass: 3.1
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]+	231.06275	139.5
[M+Na]+	253.04469	149.5
[M-H]-	229.04819	142.4
[M+NH4]+	248.08929	153.9
[M+K]+	269.01863	146.3
[M+H-H2O]+	213.05273	132.1
[M+HCOO]-	275.05367	157.2
[M+CH3COO]-	289.06932	188.9
[M+Na-2H]-	251.03014	145.3
[M]+	230.05492	137.9
[M]-	230.05602	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe