CID 67683

349-78-0

Structural Information

Molecular Formula

C₆H₄FNO₄S

SMILES

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

InChI

InChI=1S/C6H4FNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H

InChIKey

CWFLJNDQTKMBAM-UHFFFAOYSA-N

Compound name

3-nitrobenzenesulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 79
Patents: 204.98451 Da
Monoisotopic Mass: 1.0
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]+	205.99179	133.7
[M+Na]+	227.97373	142.6
[M-H]-	203.97723	136.9
[M+NH4]+	223.01833	152.2
[M+K]+	243.94767	136.1
[M+H-H2O]+	187.98177	132.0
[M+HCOO]-	249.98271	153.2
[M+CH3COO]-	263.99836	173.6
[M+Na-2H]-	225.95918	141.3
[M]+	204.98396	133.1
[M]-	204.98506	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe