CID 98051

51502-30-8

Structural Information

Molecular Formula

C₁₁H₁₃F₃N₂O

SMILES

CC(CC1=CC(=CC=C1)C(F)(F)F)NC(=O)N

InChI

InChI=1S/C11H13F3N2O/c1-7(16-10(15)17)5-8-3-2-4-9(6-8)11(12,13)14/h2-4,6-7H,5H2,1H3,(H3,15,16,17)

InChIKey

OOFVXCZCDSHEPO-UHFFFAOYSA-N

Compound name

1-[3-(trifluoromethyl)phenyl]propan-2-ylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 246.09799 Da
Monoisotopic Mass: 2.2
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]+	247.10527	152.2
[M+Na]+	269.08721	158.4
[M-H]-	245.09071	151.3
[M+NH4]+	264.13181	168.6
[M+K]+	285.06115	155.6
[M+H-H2O]+	229.09525	143.3
[M+HCOO]-	291.09619	171.1
[M+CH3COO]-	305.11184	197.8
[M+Na-2H]-	267.07266	154.5
[M]+	246.09744	145.8
[M]-	246.09854	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe