PubChemLite - Chembl1766240 (C23H21ClFN3O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C(=C(C=C3)Cl)F)C(=O)NCCN4C=CC=C4)C

InChI

InChI=1S/C23H21ClFN3O3S/c1-14-11-15(2)13-16(12-14)32(30,31)22-19-18(6-5-17(24)20(19)25)27-21(22)23(29)26-7-10-28-8-3-4-9-28/h3-6,8-9,11-13,27H,7,10H2,1-2H3,(H,26,29)

InChIKey

DZAUZGQGZFBFOY-UHFFFAOYSA-N

Compound name

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-4-fluoro-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide

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]+	474.10491	212.9
[M+Na]+	496.08685	224.2
[M-H]-	472.09035	220.7
[M+NH4]+	491.13145	224.0
[M+K]+	512.06079	215.9
[M+H-H2O]+	456.09489	205.2
[M+HCOO]-	518.09583	223.3
[M+CH3COO]-	532.11148	231.3
[M+Na-2H]-	494.07230	210.1
[M]+	473.09708	220.3
[M]-	473.09818	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.10491

212.9

[M+Na]+

496.08685

224.2

[M-H]-

472.09035

220.7

[M+NH4]+

491.13145

224.0

[M+K]+

512.06079

215.9

[M+H-H2O]+

456.09489

205.2

[M+HCOO]-

518.09583

223.3

[M+CH3COO]-

532.11148

231.3

[M+Na-2H]-

494.07230

210.1

[M]+

473.09708

220.3

[M]-

473.09818

220.3

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

Chembl1766240

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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