PubChemLite - Chembl427371 (C27H24ClN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N2CCS(=O)CC2)NC(=O)COC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC(=C4)C#N

InChI

InChI=1S/C27H24ClN3O4S/c1-18-13-22(31-9-11-36(34)12-10-31)6-7-24(18)30-26(32)17-35-25-8-5-21(28)15-23(25)27(33)20-4-2-3-19(14-20)16-29/h2-8,13-15H,9-12,17H2,1H3,(H,30,32)

InChIKey

AXZBKTKWAUGTHR-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(3-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]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]+	522.12488	229.1
[M+Na]+	544.10682	237.0
[M-H]-	520.11032	237.0
[M+NH4]+	539.15142	233.1
[M+K]+	560.08076	227.8
[M+H-H2O]+	504.11486	212.5
[M+HCOO]-	566.11580	234.0
[M+CH3COO]-	580.13145	249.3
[M+Na-2H]-	542.09227	224.2
[M]+	521.11705	226.2
[M]-	521.11815	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.12488

229.1

[M+Na]+

544.10682

237.0

[M-H]-

520.11032

237.0

[M+NH4]+

539.15142

233.1

[M+K]+

560.08076

227.8

[M+H-H2O]+

504.11486

212.5

[M+HCOO]-

566.11580

234.0

[M+CH3COO]-

580.13145

249.3

[M+Na-2H]-

542.09227

224.2

[M]+

521.11705

226.2

[M]-

521.11815

226.2

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

Chembl427371

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe