CID 23295811

35010-29-8

Structural Information

Molecular Formula

C₇H₂F₅NO₂

SMILES

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

InChI

InChI=1S/C7H2F5NO2/c8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12/h1-2H

InChIKey

CRJRIPYSOOEORJ-UHFFFAOYSA-N

Compound name

1,5-difluoro-2-nitro-4-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 227.00056 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]+	228.00784	134.3
[M+Na]+	249.98978	145.0
[M-H]-	225.99328	132.6
[M+NH4]+	245.03438	152.1
[M+K]+	265.96372	138.2
[M+H-H2O]+	209.99782	129.9
[M+HCOO]-	271.99876	153.9
[M+CH3COO]-	286.01441	183.7
[M+Na-2H]-	247.97523	140.6
[M]+	227.00001	127.0
[M]-	227.00111	127.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe