CID 2735943

3-((trifluoromethyl)sulfonyl)aniline

Structural Information

Molecular Formula

C₇H₆F₃NO₂S

SMILES

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

InChI

InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2

InChIKey

LZYNHEOVZMLXIO-UHFFFAOYSA-N

Compound name

3-(trifluoromethylsulfonyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 304
Patents: 225.00714 Da
Monoisotopic Mass: 1.5
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]+	226.014416	139.4
[M+Na]+	247.996358	149.0
[M-H]-	223.999864	139.2
[M+NH4]+	243.040963	157.5
[M+K]+	263.970298	145.3
[M+H-H2O]+	208.004400	131.5
[M+HCOO]-	270.005341	154.1
[M+CH3COO]-	284.020991	185.1
[M+Na-2H]-	245.981806	143.7
[M]+	225.00659142	136.0
[M]-	225.00768858	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe