CID 121682

30377-62-9

Structural Information

Molecular Formula

C₉H₉F₃N₂O₂

SMILES

CCNC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C9H9F3N2O2/c1-2-13-7-4-3-6(9(10,11)12)5-8(7)14(15)16/h3-5,13H,2H2,1H3

InChIKey

XGYBRXYMSSZKPY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 14
Patents: 234.06161 Da
Monoisotopic Mass: 3.0
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]+	235.06889	141.5
[M+Na]+	257.05083	150.6
[M+NH4]+	252.09543	146.8
[M+K]+	273.02477	148.6
[M-H]-	233.05433	140.1
[M+Na-2H]-	255.03628	145.9
[M]+	234.06106	142.0
[M]-	234.06216	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe