CID 67264464

1-fluoro-3-methanesulfonyl-2-nitrobenzene

Structural Information

Molecular Formula

C₇H₆FNO₄S

SMILES

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

InChI

InChI=1S/C7H6FNO4S/c1-14(12,13)6-4-2-3-5(8)7(6)9(10)11/h2-4H,1H3

InChIKey

TYIZMRLEAFVDSG-UHFFFAOYSA-N

Compound name

1-fluoro-3-methylsulfonyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 219.00015 Da
Monoisotopic Mass: 1.1
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]+	220.00743	137.6
[M+Na]+	241.98937	149.2
[M+NH4]+	237.03397	144.4
[M+K]+	257.96331	145.8
[M-H]-	217.99287	137.9
[M+Na-2H]-	239.97482	142.5
[M]+	218.99960	139.5
[M]-	219.00070	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe