CID 154699471

Ns00117237

Structural Information

Molecular Formula

C₂₅H₂₂F₃N₃O₂S

SMILES

C1C=C(N=C1C2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)CCN)C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C25H22F3N3O2S/c26-25(27,28)20-7-3-18(4-8-20)23-13-14-24(30-23)19-5-11-22(12-6-19)34(32,33)31-21-9-1-17(2-10-21)15-16-29/h1-13,31H,14-16,29H2

InChIKey

AEYKITNYJLCXKL-UHFFFAOYSA-N

Compound name

N-[4-(2-aminoethyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 485.1385 Da
Monoisotopic Mass: 4.2
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]+	486.145776	212.7
[M+Na]+	508.127718	220.4
[M-H]-	484.131224	220.2
[M+NH4]+	503.172323	219.9
[M+K]+	524.101658	211.7
[M+H-H2O]+	468.135760	200.3
[M+HCOO]-	530.136701	226.3
[M+CH3COO]-	544.152351	237.5
[M+Na-2H]-	506.113166	213.0
[M]+	485.13795142	210.6
[M]-	485.13904858	210.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.