CID 22031416

74586-55-3

Structural Information

Molecular Formula

C₇H₈FNO₂S

SMILES

CS(=O)(=O)C1=CC(=CC(=C1)F)N

InChI

InChI=1S/C7H8FNO2S/c1-12(10,11)7-3-5(8)2-6(9)4-7/h2-4H,9H2,1H3

InChIKey

YGJDIAPCMQSWTJ-UHFFFAOYSA-N

Compound name

3-fluoro-5-methylsulfonylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 189.02597 Da
Monoisotopic Mass: 0.6
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]+	190.033246	133.7
[M+Na]+	212.015188	143.7
[M-H]-	188.018694	136.5
[M+NH4]+	207.059793	153.7
[M+K]+	227.989128	140.4
[M+H-H2O]+	172.023230	127.6
[M+HCOO]-	234.024171	152.0
[M+CH3COO]-	248.039821	181.0
[M+Na-2H]-	210.000636	137.6
[M]+	189.02542142	133.8
[M]-	189.02651858	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe