PubChemLite - 178980-27-3 (C21H22Cl2N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=N1)CN2C(=NC(=C2SC3=CC(=CC(=C3)Cl)Cl)C(C)C)COC(=O)N

InChI

InChI=1S/C21H22Cl2N4O2S/c1-12(2)19-20(30-17-8-15(22)7-16(23)9-17)27(18(26-19)11-29-21(24)28)10-14-5-4-6-25-13(14)3/h4-9,12H,10-11H2,1-3H3,(H2,24,28)

InChIKey

DDYKXRIDIMRLPA-UHFFFAOYSA-N

Compound name

[5-(3,5-dichlorophenyl)sulfanyl-1-[(2-methylpyridin-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]+	465.09133	206.2
[M+Na]+	487.07327	215.8
[M-H]-	463.07677	212.1
[M+NH4]+	482.11787	214.5
[M+K]+	503.04721	208.0
[M+H-H2O]+	447.08131	197.4
[M+HCOO]-	509.08225	210.7
[M+CH3COO]-	523.09790	233.0
[M+Na-2H]-	485.05872	200.3
[M]+	464.08350	214.4
[M]-	464.08460	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.09133

206.2

[M+Na]+

487.07327

215.8

[M-H]-

463.07677

212.1

[M+NH4]+

482.11787

214.5

[M+K]+

503.04721

208.0

[M+H-H2O]+

447.08131

197.4

[M+HCOO]-

509.08225

210.7

[M+CH3COO]-

523.09790

233.0

[M+Na-2H]-

485.05872

200.3

[M]+

464.08350

214.4

[M]-

464.08460

214.4

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

178980-27-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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