CID 214105

27696-34-0

Structural Information

Molecular Formula

C₁₅H₁₂F₃NO₂

SMILES

CN(C1=CC=CC(=C1)C(F)(F)F)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C15H12F3NO2/c1-19(13-8-3-2-7-12(13)14(20)21)11-6-4-5-10(9-11)15(16,17)18/h2-9H,1H3,(H,20,21)

InChIKey

BLODVPQNWORVJM-UHFFFAOYSA-N

Compound name

2-[N-methyl-3-(trifluoromethyl)anilino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 295.082 Da
Monoisotopic Mass: 4.8
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]+	296.08928	162.6
[M+Na]+	318.07122	170.0
[M-H]-	294.07472	165.7
[M+NH4]+	313.11582	177.3
[M+K]+	334.04516	166.5
[M+H-H2O]+	278.07926	152.6
[M+HCOO]-	340.08020	181.4
[M+CH3COO]-	354.09585	205.0
[M+Na-2H]-	316.05667	165.6
[M]+	295.08145	159.0
[M]-	295.08255	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe