PubChemLite - Schembl6159276 (C23H22Cl3N3O3S)

Structural Information

Molecular Formula

SMILES

CCN1C(=NC(=C1SC2=CC(=CC(=C2)Cl)Cl)C(C)C)COC(=O)NC(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C23H22Cl3N3O3S/c1-4-29-19(12-32-23(31)28-21(30)14-5-7-15(24)8-6-14)27-20(13(2)3)22(29)33-18-10-16(25)9-17(26)11-18/h5-11,13H,4,12H2,1-3H3,(H,28,30,31)

InChIKey

BQDIAOMBAQJEGZ-UHFFFAOYSA-N

Compound name

[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]methyl N-(4-chlorobenzoyl)carbamate

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]+	526.05202	216.2
[M+Na]+	548.03396	224.5
[M-H]-	524.03746	222.8
[M+NH4]+	543.07856	223.8
[M+K]+	564.00790	217.5
[M+H-H2O]+	508.04200	208.8
[M+HCOO]-	570.04294	216.4
[M+CH3COO]-	584.05859	241.1
[M+Na-2H]-	546.01941	209.2
[M]+	525.04419	226.1
[M]-	525.04529	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.05202

216.2

[M+Na]+

548.03396

224.5

[M-H]-

524.03746

222.8

[M+NH4]+

543.07856

223.8

[M+K]+

564.00790

217.5

[M+H-H2O]+

508.04200

208.8

[M+HCOO]-

570.04294

216.4

[M+CH3COO]-

584.05859

241.1

[M+Na-2H]-

546.01941

209.2

[M]+

525.04419

226.1

[M]-

525.04529

226.1

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

Schembl6159276

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe