CID 12070548

1-(1,1-difluoroethyl)-4-nitrobenzene

Structural Information

Molecular Formula

C₈H₇F₂NO₂

SMILES

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

InChI

InChI=1S/C8H7F2NO2/c1-8(9,10)6-2-4-7(5-3-6)11(12)13/h2-5H,1H3

InChIKey

GTHBDVVJLJWNPL-UHFFFAOYSA-N

Compound name

1-(1,1-difluoroethyl)-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 187.04448 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]+	188.05176	131.8
[M+Na]+	210.03370	143.4
[M+NH4]+	205.07830	139.0
[M+K]+	226.00764	140.8
[M-H]-	186.03720	131.9
[M+Na-2H]-	208.01915	137.9
[M]+	187.04393	133.3
[M]-	187.04503	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe