CID 50989317

3,5-difluoro-4-methanesulfonylaniline

Structural Information

Molecular Formula

C₇H₇F₂NO₂S

SMILES

CS(=O)(=O)C1=C(C=C(C=C1F)N)F

InChI

InChI=1S/C7H7F2NO2S/c1-13(11,12)7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3

InChIKey

JPKXSAJMHXZVRU-UHFFFAOYSA-N

Compound name

3,5-difluoro-4-methylsulfonylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 207.01656 Da
Monoisotopic Mass: 0.7
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]+	208.02384	135.4
[M+Na]+	230.00578	146.3
[M-H]-	206.00928	137.2
[M+NH4]+	225.05038	154.9
[M+K]+	245.97972	142.6
[M+H-H2O]+	190.01382	128.5
[M+HCOO]-	252.01476	152.6
[M+CH3COO]-	266.03041	185.0
[M+Na-2H]-	227.99123	138.2
[M]+	207.01601	134.7
[M]-	207.01711	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe