PubChemLite - Ns00117237 (C25H22F3N3O2S)

Structural Information

Molecular Formula

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

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]+	486.14578	212.7
[M+Na]+	508.12772	220.4
[M-H]-	484.13122	220.2
[M+NH4]+	503.17232	219.9
[M+K]+	524.10166	211.7
[M+H-H2O]+	468.13576	200.3
[M+HCOO]-	530.13670	226.3
[M+CH3COO]-	544.15235	237.5
[M+Na-2H]-	506.11317	213.0
[M]+	485.13795	210.6
[M]-	485.13905	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.14578

212.7

[M+Na]+

508.12772

220.4

[M-H]-

484.13122

220.2

[M+NH4]+

503.17232

219.9

[M+K]+

524.10166

211.7

[M+H-H2O]+

468.13576

200.3

[M+HCOO]-

530.13670

226.3

[M+CH3COO]-

544.15235

237.5

[M+Na-2H]-

506.11317

213.0

[M]+

485.13795

210.6

[M]-

485.13905

210.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117237

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe