N-(5-chloro-2-methylphenyl)-2-{[3-(4-chlorophenyl)-4-oxo-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide (C24H19Cl2N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)Cl)NC(=O)CSC2=NC3=C(C4=C(S3)CCC4)C(=O)N2C5=CC=C(C=C5)Cl

InChI

InChI=1S/C24H19Cl2N3O2S2/c1-13-5-6-15(26)11-18(13)27-20(30)12-32-24-28-22-21(17-3-2-4-19(17)33-22)23(31)29(24)16-9-7-14(25)8-10-16/h5-11H,2-4,12H2,1H3,(H,27,30)

InChIKey

ZZCLBEUJSMGVDM-UHFFFAOYSA-N

Compound name

N-(5-chloro-2-methylphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]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]+	516.036876	218.5
[M+Na]+	538.018818	231.3
[M-H]-	514.022324	228.5
[M+NH4]+	533.063423	230.9
[M+K]+	553.992758	222.7
[M+H-H2O]+	498.026860	213.3
[M+HCOO]-	560.027801	221.0
[M+CH3COO]-	574.043451	227.5
[M+Na-2H]-	536.004266	215.0
[M]+	515.02905142	229.2
[M]-	515.03014858	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.036876

218.5

[M+Na]+

538.018818

231.3

[M-H]-

514.022324

228.5

[M+NH4]+

533.063423

230.9

[M+K]+

553.992758

222.7

[M+H-H2O]+

498.026860

213.3

[M+HCOO]-

560.027801

221.0

[M+CH3COO]-

574.043451

227.5

[M+Na-2H]-

536.004266

215.0

[M]+

515.02905142

229.2

[M]-

515.03014858

229.2

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

N-(5-chloro-2-methylphenyl)-2-{[3-(4-chlorophenyl)-4-oxo-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe