PubChemLite - 2-carbamoyloxymethyl-5-(3,5-dichlorophenylthio)-1-(5,6-dihydro-6-oxopyridin-3-ylmethyl)-4-isopropyl-1h-imidazole (C20H20Cl2N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CCC(=O)N=C2)SC3=CC(=CC(=C3)Cl)Cl

InChI

InChI=1S/C20H20Cl2N4O3S/c1-11(2)18-19(30-15-6-13(21)5-14(22)7-15)26(16(25-18)10-29-20(23)28)9-12-3-4-17(27)24-8-12/h3,5-8,11H,4,9-10H2,1-2H3,(H2,23,28)

InChIKey

WNWPNGBHJGMWDH-UHFFFAOYSA-N

Compound name

[5-(3,5-dichlorophenyl)sulfanyl-1-[(2-oxo-3H-pyridin-5-yl)methyl]-4-propan-2-ylimidazol-2-yl]methyl 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]+	467.07060	204.9
[M+Na]+	489.05254	214.0
[M-H]-	465.05604	210.8
[M+NH4]+	484.09714	212.9
[M+K]+	505.02648	206.8
[M+H-H2O]+	449.06058	196.4
[M+HCOO]-	511.06152	208.8
[M+CH3COO]-	525.07717	232.0
[M+Na-2H]-	487.03799	198.9
[M]+	466.06277	212.2
[M]-	466.06387	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.07060

204.9

[M+Na]+

489.05254

214.0

[M-H]-

465.05604

210.8

[M+NH4]+

484.09714

212.9

[M+K]+

505.02648

206.8

[M+H-H2O]+

449.06058

196.4

[M+HCOO]-

511.06152

208.8

[M+CH3COO]-

525.07717

232.0

[M+Na-2H]-

487.03799

198.9

[M]+

466.06277

212.2

[M]-

466.06387

212.2

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

2-carbamoyloxymethyl-5-(3,5-dichlorophenylthio)-1-(5,6-dihydro-6-oxopyridin-3-ylmethyl)-4-isopropyl-1h-imidazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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