CID 4650415

39804-88-1

Structural Information

Molecular Formula

C₉H₉F₃N₂O

SMILES

CNC(=O)NC1=CC=CC=C1C(F)(F)F

InChI

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

InChIKey

PMKIUKNSMDJUSB-UHFFFAOYSA-N

Compound name

1-methyl-3-[2-(trifluoromethyl)phenyl]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 218.0667 Da
Monoisotopic Mass: 0.9
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	142.4
[M+Na]+	241.05592	149.9
[M-H]-	217.05942	142.5
[M+NH4]+	236.10052	160.5
[M+K]+	257.02986	147.4
[M+H-H2O]+	201.06396	133.9
[M+HCOO]-	263.06490	163.7
[M+CH3COO]-	277.08055	190.8
[M+Na-2H]-	239.04137	148.1
[M]+	218.06615	137.0
[M]-	218.06725	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe