CID 88405

20200-22-0

Structural Information

Molecular Formula

C₈H₇F₃N₂O₂

SMILES

CNC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C8H7F3N2O2/c1-12-6-3-2-5(8(9,10)11)4-7(6)13(14)15/h2-4,12H,1H3

InChIKey

WNTLWKOCTHOISL-UHFFFAOYSA-N

Compound name

N-methyl-2-nitro-4-(trifluoromethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 179
Patents: 220.04596 Da
Monoisotopic Mass: 2.7
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]+	221.05324	137.2
[M+Na]+	243.03518	146.6
[M+NH4]+	238.07978	142.8
[M+K]+	259.00912	144.8
[M-H]-	219.03868	135.9
[M+Na-2H]-	241.02063	141.9
[M]+	220.04541	137.8
[M]-	220.04651	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe