CID 29771151

3-(3-aminophenyl)-1-[3-(trifluoromethyl)phenyl]urea

Structural Information

Molecular Formula

C₁₄H₁₂F₃N₃O

SMILES

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

InChI

InChI=1S/C14H12F3N3O/c15-14(16,17)9-3-1-5-11(7-9)19-13(21)20-12-6-2-4-10(18)8-12/h1-8H,18H2,(H2,19,20,21)

InChIKey

ANGWGZLLJSBSHH-UHFFFAOYSA-N

Compound name

1-(3-aminophenyl)-3-[3-(trifluoromethyl)phenyl]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 295.09326 Da
Monoisotopic Mass: 3.3
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]+	296.100536	162.7
[M+Na]+	318.082478	169.4
[M-H]-	294.085984	165.3
[M+NH4]+	313.127083	176.8
[M+K]+	334.056418	164.7
[M+H-H2O]+	278.090520	152.3
[M+HCOO]-	340.091461	184.1
[M+CH3COO]-	354.107111	207.4
[M+Na-2H]-	316.067926	167.2
[M]+	295.09271142	155.5
[M]-	295.09380858	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe