CID 8462

4-chloro-3-nitrobenzotrifluoride

Structural Information

Molecular Formula

C₇H₃ClF₃NO₂

SMILES

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

InChI

InChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H

InChIKey

TZGFQIXRVUHDLE-UHFFFAOYSA-N

Compound name

1-chloro-2-nitro-4-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 11
References: 1148
Patents: 224.98044 Da
Monoisotopic Mass: 2.8
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]+	225.98772	135.9
[M+Na]+	247.96966	146.0
[M-H]-	223.97316	136.2
[M+NH4]+	243.01426	154.5
[M+K]+	263.94360	138.3
[M+H-H2O]+	207.97770	134.1
[M+HCOO]-	269.97864	153.1
[M+CH3COO]-	283.99429	180.6
[M+Na-2H]-	245.95511	143.4
[M]+	224.97989	132.9
[M]-	224.98099	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe