CID 12756929

4-nitrophenyl sulfurofluoridate

Structural Information

Molecular Formula

C₆H₄FNO₅S

SMILES

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

InChI

InChI=1S/C6H4FNO5S/c7-14(11,12)13-6-3-1-5(2-4-6)8(9)10/h1-4H

InChIKey

ICXNXTKCSQTYEN-UHFFFAOYSA-N

Compound name

1-fluorosulfonyloxy-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 220.97942 Da
Monoisotopic Mass: 1.8
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]+	221.98670	137.1
[M+Na]+	243.96864	145.6
[M-H]-	219.97214	140.2
[M+NH4]+	239.01324	154.8
[M+K]+	259.94258	139.7
[M+H-H2O]+	203.97668	135.1
[M+HCOO]-	265.97762	156.8
[M+CH3COO]-	279.99327	175.7
[M+Na-2H]-	241.95409	144.9
[M]+	220.97887	137.8
[M]-	220.97997	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe