CID 2775213

175277-90-4

Structural Information

Molecular Formula

C₁₀H₁₁F₃N₂O₂

SMILES

CC(C)NC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C10H11F3N2O2/c1-6(2)14-8-4-3-7(10(11,12)13)5-9(8)15(16)17/h3-6,14H,1-2H3

InChIKey

KUROZHKSHLAXMC-UHFFFAOYSA-N

Compound name

2-nitro-N-propan-2-yl-4-(trifluoromethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 248.07726 Da
Monoisotopic Mass: 3.5
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]+	249.08454	147.1
[M+Na]+	271.06648	154.3
[M-H]-	247.06998	147.2
[M+NH4]+	266.11108	163.5
[M+K]+	287.04042	148.0
[M+H-H2O]+	231.07452	143.4
[M+HCOO]-	293.07546	167.9
[M+CH3COO]-	307.09111	191.2
[M+Na-2H]-	269.05193	152.8
[M]+	248.07671	141.5
[M]-	248.07781	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe