CID 212101

23917-95-5

Structural Information

Molecular Formula

C₁₅H₉F₆NO₂

SMILES

C1=CC=C(C(=C1)C(=O)O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C15H9F6NO2/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)22-12-4-2-1-3-11(12)13(23)24/h1-7,22H,(H,23,24)

InChIKey

WVUIRBFRXSXENX-UHFFFAOYSA-N

Compound name

2-[3,5-bis(trifluoromethyl)anilino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 349.05374 Da
Monoisotopic Mass: 6.1
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]+	350.061016	171.7
[M+Na]+	372.042958	180.6
[M-H]-	348.046464	170.0
[M+NH4]+	367.087563	183.8
[M+K]+	388.016898	175.0
[M+H-H2O]+	332.051000	159.8
[M+HCOO]-	394.051941	185.1
[M+CH3COO]-	408.067591	211.2
[M+Na-2H]-	370.028406	173.8
[M]+	349.05319142	163.0
[M]-	349.05428858	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe