PubChemLite - Schembl5707794 (C24H23ClN2O4S2)

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=CS4

InChI

InChI=1S/C24H23ClN2O4S2/c1-16-13-18(27-8-11-33(30)12-9-27)5-6-20(16)26-23(28)15-31-21-7-4-17(25)14-19(21)24(29)22-3-2-10-32-22/h2-7,10,13-14H,8-9,11-12,15H2,1H3,(H,26,28)

InChIKey

WPFNTCKTPPKHIR-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(thiophene-2-carbonyl)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]+	503.08605	214.5
[M+Na]+	525.06799	220.3
[M-H]-	501.07149	225.3
[M+NH4]+	520.11259	222.7
[M+K]+	541.04193	213.0
[M+H-H2O]+	485.07603	206.7
[M+HCOO]-	547.07697	219.3
[M+CH3COO]-	561.09262	221.7
[M+Na-2H]-	523.05344	209.5
[M]+	502.07822	218.5
[M]-	502.07932	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.08605

214.5

[M+Na]+

525.06799

220.3

[M-H]-

501.07149

225.3

[M+NH4]+

520.11259

222.7

[M+K]+

541.04193

213.0

[M+H-H2O]+

485.07603

206.7

[M+HCOO]-

547.07697

219.3

[M+CH3COO]-

561.09262

221.7

[M+Na-2H]-

523.05344

209.5

[M]+

502.07822

218.5

[M]-

502.07932

218.5

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

Schembl5707794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe