CID 13455431

92891-23-1

Structural Information

Molecular Formula

C₈H₆F₃NO₂

SMILES

CC1=C(C(=CC=C1)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C8H6F3NO2/c1-5-3-2-4-6(8(9,10)11)7(5)12(13)14/h2-4H,1H3

InChIKey

JTXZOTTYGWMNGR-UHFFFAOYSA-N

Compound name

1-methyl-2-nitro-3-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 205.03506 Da
Monoisotopic Mass: 3.5
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]+	206.04234	136.2
[M+Na]+	228.02428	146.7
[M+NH4]+	223.06888	142.2
[M+K]+	243.99822	144.4
[M-H]-	204.02778	134.7
[M+Na-2H]-	226.00973	141.0
[M]+	205.03451	137.0
[M]-	205.03561	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe