CID 98771

3032-40-4

Structural Information

Molecular Formula

C₉H₉F₃N₂O

SMILES

CNC(=O)NC1=CC=CC(=C1)C(F)(F)F

InChI

InChI=1S/C9H9F3N2O/c1-13-8(15)14-7-4-2-3-6(5-7)9(10,11)12/h2-5H,1H3,(H2,13,14,15)

InChIKey

SPOVEJAPXRPMBI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 34
Patents: 218.0667 Da
Monoisotopic Mass: 2.4
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]+	219.07398	146.0
[M+Na]+	241.05592	153.3
[M+NH4]+	236.10052	151.0
[M+K]+	257.02986	149.0
[M-H]-	217.05942	143.4
[M+Na-2H]-	239.04137	150.1
[M]+	218.06615	145.8
[M]-	218.06725	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe