PubChemLite - Brn 4610959 (C24H25Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

C1CCCN(CC1)CC2C(=O)N(C(=S)N(C2=O)C3=CC=CC=C3)CC4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C24H25Cl2N3O2S/c25-18-11-10-17(21(26)14-18)15-28-22(30)20(16-27-12-6-1-2-7-13-27)23(31)29(24(28)32)19-8-4-3-5-9-19/h3-5,8-11,14,20H,1-2,6-7,12-13,15-16H2

InChIKey

POSNZXAZZTYEBD-UHFFFAOYSA-N

Compound name

5-(azepan-1-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

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]+	490.11174	216.2
[M+Na]+	512.09368	222.6
[M-H]-	488.09718	223.2
[M+NH4]+	507.13828	220.8
[M+K]+	528.06762	219.0
[M+H-H2O]+	472.10172	203.5
[M+HCOO]-	534.10266	214.3
[M+CH3COO]-	548.11831	221.4
[M+Na-2H]-	510.07913	209.2
[M]+	489.10391	212.1
[M]-	489.10501	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.11174

216.2

[M+Na]+

512.09368

222.6

[M-H]-

488.09718

223.2

[M+NH4]+

507.13828

220.8

[M+K]+

528.06762

219.0

[M+H-H2O]+

472.10172

203.5

[M+HCOO]-

534.10266

214.3

[M+CH3COO]-

548.11831

221.4

[M+Na-2H]-

510.07913

209.2

[M]+

489.10391

212.1

[M]-

489.10501

212.1

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

Brn 4610959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe