CID 99467

16053-36-4

Structural Information

Molecular Formula

C₁₅H₁₀F₃NO₃

SMILES

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

InChI

InChI=1S/C15H10F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h1-8H,(H,19,20)(H,21,22)

InChIKey

FFMRPOSNJLCIBB-UHFFFAOYSA-N

Compound name

2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 25
Patents: 309.06128 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]+	310.06856	164.8
[M+Na]+	332.05050	172.0
[M-H]-	308.05400	166.5
[M+NH4]+	327.09510	178.1
[M+K]+	348.02444	167.7
[M+H-H2O]+	292.05854	155.0
[M+HCOO]-	354.05948	182.5
[M+CH3COO]-	368.07513	203.3
[M+Na-2H]-	330.03595	167.4
[M]+	309.06073	160.0
[M]-	309.06183	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe