CID 9809

4-chloro-3,5-dinitrobenzotrifluoride

Structural Information

Molecular Formula

C₇H₂ClF₃N₂O₄

SMILES

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

InChI

InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H

InChIKey

HFHAVERNVFNSHL-UHFFFAOYSA-N

Compound name

2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 18
References: 509
Patents: 269.9655 Da
Monoisotopic Mass: 2.5
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]+	270.97278	138.1
[M+Na]+	292.95472	149.0
[M+NH4]+	287.99932	143.3
[M+K]+	308.92866	175.6
[M-H]-	268.95822	137.2
[M+Na-2H]-	290.94017	142.3
[M]+	269.96495	139.2
[M]-	269.96605	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe