PubChemLite - Chembl568248 (C21H23Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C12CCC(C=C1)(C3C2C(=O)N(C3=O)NC(=S)NC4=CC(=C(C=C4)Cl)Cl)C

InChI

InChI=1S/C21H23Cl2N3O2S/c1-11(2)21-8-6-20(3,7-9-21)15-16(21)18(28)26(17(15)27)25-19(29)24-12-4-5-13(22)14(23)10-12/h4-6,8,10-11,15-16H,7,9H2,1-3H3,(H2,24,25,29)

InChIKey

AKLNTCAMXUXWIN-UHFFFAOYSA-N

Compound name

1-(3,4-dichlorophenyl)-3-(1-methyl-3,5-dioxo-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)thiourea

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]+	452.09608	197.9
[M+Na]+	474.07802	204.5
[M-H]-	450.08152	198.1
[M+NH4]+	469.12262	217.5
[M+K]+	490.05196	198.5
[M+H-H2O]+	434.08606	194.3
[M+HCOO]-	496.08700	194.4
[M+CH3COO]-	510.10265	204.9
[M+Na-2H]-	472.06347	201.5
[M]+	451.08825	205.3
[M]-	451.08935	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.09608

197.9

[M+Na]+

474.07802

204.5

[M-H]-

450.08152

198.1

[M+NH4]+

469.12262

217.5

[M+K]+

490.05196

198.5

[M+H-H2O]+

434.08606

194.3

[M+HCOO]-

496.08700

194.4

[M+CH3COO]-

510.10265

204.9

[M+Na-2H]-

472.06347

201.5

[M]+

451.08825

205.3

[M]-

451.08935

205.3

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

Chembl568248

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe