PubChemLite - 329939-64-2 (C23H17Cl2N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N)NC(=O)COC2=C(C=C(C=C2)Cl)C(=O)C3=CC(=CC(=C3)C#N)Cl

InChI

InChI=1S/C23H17Cl2N3O5S/c1-13-6-18(34(27,31)32)3-4-20(13)28-22(29)12-33-21-5-2-16(24)10-19(21)23(30)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,29)(H2,27,31,32)

InChIKey

BTOMIMSUTLPSHA-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide

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]+	518.03388	229.5
[M+Na]+	540.01582	239.8
[M-H]-	516.01932	237.1
[M+NH4]+	535.06042	235.8
[M+K]+	555.98976	232.3
[M+H-H2O]+	500.02386	216.2
[M+HCOO]-	562.02480	234.4
[M+CH3COO]-	576.04045	248.3
[M+Na-2H]-	538.00127	226.3
[M]+	517.02605	231.2
[M]-	517.02715	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.03388

229.5

[M+Na]+

540.01582

239.8

[M-H]-

516.01932

237.1

[M+NH4]+

535.06042

235.8

[M+K]+

555.98976

232.3

[M+H-H2O]+

500.02386

216.2

[M+HCOO]-

562.02480

234.4

[M+CH3COO]-

576.04045

248.3

[M+Na-2H]-

538.00127

226.3

[M]+

517.02605

231.2

[M]-

517.02715

231.2

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

329939-64-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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