CID 7386

3-nitrobenzotrifluoride

Structural Information

Molecular Formula

C₇H₄F₃NO₂

SMILES

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

InChI

InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H

InChIKey

WHNAMGUAXHGCHH-UHFFFAOYSA-N

Compound name

1-nitro-3-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 982
Patents: 191.01941 Da
Monoisotopic Mass: 2.6
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]+	192.02669	131.3
[M+Na]+	214.00863	141.7
[M+NH4]+	209.05323	137.5
[M+K]+	229.98257	139.5
[M-H]-	190.01213	129.8
[M+Na-2H]-	211.99408	136.7
[M]+	191.01886	132.1
[M]-	191.01996	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe