PubChemLite - Chembl372818 (C26H25ClN2O4S)

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

InChI

InChI=1S/C26H25ClN2O4S/c1-18-15-21(29-11-13-34(32)14-12-29)8-9-23(18)28-25(30)17-33-24-10-7-20(27)16-22(24)26(31)19-5-3-2-4-6-19/h2-10,15-16H,11-14,17H2,1H3,(H,28,30)

InChIKey

NFGYTKSICSUJIR-UHFFFAOYSA-N

Compound name

2-(2-benzoyl-4-chlorophenoxy)-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]+	497.12962	215.2
[M+Na]+	519.11156	219.9
[M-H]-	495.11506	225.5
[M+NH4]+	514.15616	220.9
[M+K]+	535.08550	213.0
[M+H-H2O]+	479.11960	204.5
[M+HCOO]-	541.12054	223.3
[M+CH3COO]-	555.13619	238.5
[M+Na-2H]-	517.09701	212.2
[M]+	496.12179	217.6
[M]-	496.12289	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.12962

215.2

[M+Na]+

519.11156

219.9

[M-H]-

495.11506

225.5

[M+NH4]+

514.15616

220.9

[M+K]+

535.08550

213.0

[M+H-H2O]+

479.11960

204.5

[M+HCOO]-

541.12054

223.3

[M+CH3COO]-

555.13619

238.5

[M+Na-2H]-

517.09701

212.2

[M]+

496.12179

217.6

[M]-

496.12289

217.6

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

Chembl372818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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