PubChemLite - Schembl3913457 (C26H19BrCl2FN3O5S)

Structural Information

Molecular Formula

SMILES

C1CS(=O)(=O)CC1NC(=O)C2=CC(=C(C=C2)NC(=O)CC3=C(C(=C(C=C3)Br)OC4=CC(=CC(=C4)C#N)Cl)F)Cl

InChI

InChI=1S/C26H19BrCl2FN3O5S/c27-20-3-1-15(24(30)25(20)38-19-8-14(12-31)7-17(28)11-19)10-23(34)33-22-4-2-16(9-21(22)29)26(35)32-18-5-6-39(36,37)13-18/h1-4,7-9,11,18H,5-6,10,13H2,(H,32,35)(H,33,34)

InChIKey

IYHNSMZJXLICKO-UHFFFAOYSA-N

Compound name

4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chloro-N-(1,1-dioxothiolan-3-yl)benzamide

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]+	653.96628	235.6
[M+Na]+	675.94822	249.4
[M-H]-	651.95172	245.4
[M+NH4]+	670.99282	244.3
[M+K]+	691.92216	232.8
[M+H-H2O]+	635.95626	227.7
[M+HCOO]-	697.95720	240.7
[M+CH3COO]-	711.97285	260.3
[M+Na-2H]-	673.93367	231.9
[M]+	652.95845	252.4
[M]-	652.95955	252.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.96628

235.6

[M+Na]+

675.94822

249.4

[M-H]-

651.95172

245.4

[M+NH4]+

670.99282

244.3

[M+K]+

691.92216

232.8

[M+H-H2O]+

635.95626

227.7

[M+HCOO]-

697.95720

240.7

[M+CH3COO]-

711.97285

260.3

[M+Na-2H]-

673.93367

231.9

[M]+

652.95845

252.4

[M]-

652.95955

252.4

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

Schembl3913457

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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