CID 16432754

3-nitro-4-(trifluoromethyl)aniline

Structural Information

Molecular Formula

C₇H₅F₃N₂O₂

SMILES

C1=CC(=C(C=C1N)[N+](=O)[O-])C(F)(F)F

InChI

InChI=1S/C7H5F3N2O2/c8-7(9,10)5-2-1-4(11)3-6(5)12(13)14/h1-3H,11H2

InChIKey

ZDZNJYXHGWSWTN-UHFFFAOYSA-N

Compound name

3-nitro-4-(trifluoromethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 112
Patents: 206.03032 Da
Monoisotopic Mass: 2.0
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]+	207.03760	132.7
[M+Na]+	229.01954	142.0
[M+NH4]+	224.06414	138.2
[M+K]+	244.99348	140.6
[M-H]-	205.02304	131.2
[M+Na-2H]-	227.00499	137.2
[M]+	206.02977	133.1
[M]-	206.03087	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe