CID 2737644

62924-50-9

Structural Information

Molecular Formula

C₇H₄ClF₃N₂O₂

SMILES

C1=C(C=C(C(=C1C(F)(F)F)N)[N+](=O)[O-])Cl

InChI

InChI=1S/C7H4ClF3N2O2/c8-3-1-4(7(9,10)11)6(12)5(2-3)13(14)15/h1-2H,12H2

InChIKey

SOMIWUJTMQGXJC-UHFFFAOYSA-N

Compound name

4-chloro-2-nitro-6-(trifluoromethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 118
Patents: 239.99133 Da
Monoisotopic Mass: 3.1
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]+	240.998606	139.8
[M+Na]+	262.980548	149.9
[M-H]-	238.984054	139.8
[M+NH4]+	258.025153	157.4
[M+K]+	278.954488	141.7
[M+H-H2O]+	222.988590	137.9
[M+HCOO]-	284.989531	157.4
[M+CH3COO]-	299.005181	185.6
[M+Na-2H]-	260.965996	146.0
[M]+	239.99078142	135.4
[M]-	239.99187858	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe