CID 71669332

113421-97-9

Structural Information

Molecular Formula

C₇H₃ClF₃NO₃

SMILES

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

InChI

InChI=1S/C7H3ClF3NO3/c8-5-2-1-4(12(13)14)3-6(5)15-7(9,10)11/h1-3H

InChIKey

WVRGIODBGXCYRU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 240.97536 Da
Monoisotopic Mass: 3.7
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]+	241.98264	138.9
[M+Na]+	263.96458	148.9
[M-H]-	239.96808	139.2
[M+NH4]+	259.00918	156.8
[M+K]+	279.93852	141.6
[M+H-H2O]+	223.97262	136.9
[M+HCOO]-	285.97356	156.3
[M+CH3COO]-	299.98921	182.6
[M+Na-2H]-	261.95003	146.6
[M]+	240.97481	137.3
[M]-	240.97591	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe