577987-67-8 (C24H19Cl2N3O2S2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)NC5=CC=C(C=C5)Cl

InChI

InChI=1S/C24H19Cl2N3O2S2/c25-14-5-9-16(10-6-14)27-20(30)13-32-24-28-22-21(18-3-1-2-4-19(18)33-22)23(31)29(24)17-11-7-15(26)8-12-17/h5-12H,1-4,13H2,(H,27,30)

InChIKey

DMCGEOZLNMVLFZ-UHFFFAOYSA-N

Compound name

N-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-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	211.9
[M+Na]+	538.018818	222.7
[M-H]-	514.022324	220.3
[M+NH4]+	533.063423	221.8
[M+K]+	553.992758	213.6
[M+H-H2O]+	498.026860	205.1
[M+HCOO]-	560.027801	212.2
[M+CH3COO]-	574.043451	219.8
[M+Na-2H]-	536.004266	211.7
[M]+	515.02905142	219.7
[M]-	515.03014858	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.036876

211.9

[M+Na]+

538.018818

222.7

[M-H]-

514.022324

220.3

[M+NH4]+

533.063423

221.8

[M+K]+

553.992758

213.6

[M+H-H2O]+

498.026860

205.1

[M+HCOO]-

560.027801

212.2

[M+CH3COO]-

574.043451

219.8

[M+Na-2H]-

536.004266

211.7

[M]+

515.02905142

219.7

[M]-

515.03014858

219.7

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

577987-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe