PubChemLite - 178980-25-1 (C20H20Cl2N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC=CNC2=O)SC3=CC(=CC(=C3)Cl)Cl

InChI

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

InChIKey

VIZYTIURXYQKFI-UHFFFAOYSA-N

Compound name

[5-(3,5-dichlorophenyl)sulfanyl-1-[(2-oxo-1H-pyridin-3-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	203.7
[M+Na]+	489.05254	213.2
[M-H]-	465.05604	208.7
[M+NH4]+	484.09714	211.1
[M+K]+	505.02648	205.1
[M+H-H2O]+	449.06058	195.6
[M+HCOO]-	511.06152	207.6
[M+CH3COO]-	525.07717	229.6
[M+Na-2H]-	487.03799	198.3
[M]+	466.06277	210.6
[M]-	466.06387	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.07060

203.7

[M+Na]+

489.05254

213.2

[M-H]-

465.05604

208.7

[M+NH4]+

484.09714

211.1

[M+K]+

505.02648

205.1

[M+H-H2O]+

449.06058

195.6

[M+HCOO]-

511.06152

207.6

[M+CH3COO]-

525.07717

229.6

[M+Na-2H]-

487.03799

198.3

[M]+

466.06277

210.6

[M]-

466.06387

210.6

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

178980-25-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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