CID 2775738

3-nitrophenylsulfur pentafluoride

Structural Information

Molecular Formula

C₆H₄F₅NO₂S

SMILES

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

InChI

InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-2-5(4-6)12(13)14/h1-4H

InChIKey

FSTNQYCPXJMFMT-UHFFFAOYSA-N

Compound name

pentafluoro-(3-nitrophenyl)-lambda6-sulfane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 126
Patents: 248.9883 Da
Monoisotopic Mass: 5.2
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]+	249.99558	130.8
[M+Na]+	271.97752	140.6
[M-H]-	247.98102	129.0
[M+NH4]+	267.02212	147.9
[M+K]+	287.95146	132.9
[M+H-H2O]+	231.98556	126.4
[M+HCOO]-	293.98650	145.9
[M+CH3COO]-	308.00215	183.7
[M+Na-2H]-	269.96297	134.1
[M]+	248.98775	124.3
[M]-	248.98885	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe