PubChemLite - 178980-10-4 (C22H23Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C(=N1)CO)CC2=CC=C(C=C2)NC(=O)C)SC3=CC(=CC(=C3)Cl)Cl

InChI

InChI=1S/C22H23Cl2N3O2S/c1-13(2)21-22(30-19-9-16(23)8-17(24)10-19)27(20(12-28)26-21)11-15-4-6-18(7-5-15)25-14(3)29/h4-10,13,28H,11-12H2,1-3H3,(H,25,29)

InChIKey

ZYKPLZQICYOICL-UHFFFAOYSA-N

Compound name

N-[4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenyl]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]+	464.09608	206.6
[M+Na]+	486.07802	215.4
[M-H]-	462.08152	212.9
[M+NH4]+	481.12262	215.9
[M+K]+	502.05196	207.1
[M+H-H2O]+	446.08606	198.9
[M+HCOO]-	508.08700	211.3
[M+CH3COO]-	522.10265	231.5
[M+Na-2H]-	484.06347	200.9
[M]+	463.08825	214.2
[M]-	463.08935	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.09608

206.6

[M+Na]+

486.07802

215.4

[M-H]-

462.08152

212.9

[M+NH4]+

481.12262

215.9

[M+K]+

502.05196

207.1

[M+H-H2O]+

446.08606

198.9

[M+HCOO]-

508.08700

211.3

[M+CH3COO]-

522.10265

231.5

[M+Na-2H]-

484.06347

200.9

[M]+

463.08825

214.2

[M]-

463.08935

214.2

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

178980-10-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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