CID 825467

24906-77-2

Structural Information

Molecular Formula

C₇H₇F₂NO₂S

SMILES

C1=CC(=CC=C1N)S(=O)(=O)C(F)F

InChI

InChI=1S/C7H7F2NO2S/c8-7(9)13(11,12)6-3-1-5(10)2-4-6/h1-4,7H,10H2

InChIKey

OHQOPPCSAGDCDO-UHFFFAOYSA-N

Compound name

4-(difluoromethylsulfonyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 22
Patents: 207.01656 Da
Monoisotopic Mass: 0.8
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]+	208.02384	136.3
[M+Na]+	230.00578	145.2
[M-H]-	206.00928	137.4
[M+NH4]+	225.05038	155.1
[M+K]+	245.97972	142.0
[M+H-H2O]+	190.01382	129.0
[M+HCOO]-	252.01476	152.6
[M+CH3COO]-	266.03041	183.4
[M+Na-2H]-	227.99123	139.3
[M]+	207.01601	134.3
[M]-	207.01711	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe