CID 67787

370-47-8

Structural Information

Molecular Formula

C₇H₄F₃NO₂S

SMILES

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

InChI

InChI=1S/C7H4F3NO2S/c8-7(9,10)14-6-3-1-2-5(4-6)11(12)13/h1-4H

InChIKey

LCYLLPJRCOQTHG-UHFFFAOYSA-N

Compound name

1-nitro-3-(trifluoromethylsulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 222.99149 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]+	223.99877	136.2
[M+Na]+	245.98071	144.6
[M-H]-	221.98421	136.5
[M+NH4]+	241.02531	154.2
[M+K]+	261.95465	137.4
[M+H-H2O]+	205.98875	132.7
[M+HCOO]-	267.98969	152.6
[M+CH3COO]-	282.00534	179.5
[M+Na-2H]-	243.96616	141.9
[M]+	222.99094	132.4
[M]-	222.99204	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe