PubChemLite - Chembl1766321 (C25H22ClFN2O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C(=C(C=C3)Cl)F)C(=O)NCCOC4=CC=CC=C4)C

InChI

InChI=1S/C25H22ClFN2O4S/c1-15-12-16(2)14-18(13-15)34(31,32)24-21-20(9-8-19(26)22(21)27)29-23(24)25(30)28-10-11-33-17-6-4-3-5-7-17/h3-9,12-14,29H,10-11H2,1-2H3,(H,28,30)

InChIKey

NJEZYJRDECMCSF-UHFFFAOYSA-N

Compound name

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-4-fluoro-N-(2-phenoxyethyl)-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]+	501.10458	217.7
[M+Na]+	523.08652	227.7
[M-H]-	499.09002	225.7
[M+NH4]+	518.13112	226.7
[M+K]+	539.06046	219.5
[M+H-H2O]+	483.09456	208.9
[M+HCOO]-	545.09550	227.8
[M+CH3COO]-	559.11115	236.8
[M+Na-2H]-	521.07197	217.1
[M]+	500.09675	225.5
[M]-	500.09785	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.10458

217.7

[M+Na]+

523.08652

227.7

[M-H]-

499.09002

225.7

[M+NH4]+

518.13112

226.7

[M+K]+

539.06046

219.5

[M+H-H2O]+

483.09456

208.9

[M+HCOO]-

545.09550

227.8

[M+CH3COO]-

559.11115

236.8

[M+Na-2H]-

521.07197

217.1

[M]+

500.09675

225.5

[M]-

500.09785

225.5

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

Chembl1766321

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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