PubChemLite - 178980-22-8 (C21H22Cl2N4O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C(=N1)COC(=O)N)CCC2=CC=CC=N2)SC3=CC(=CC(=C3)Cl)Cl

InChI

InChI=1S/C21H22Cl2N4O2S/c1-13(2)19-20(30-17-10-14(22)9-15(23)11-17)27(18(26-19)12-29-21(24)28)8-6-16-5-3-4-7-25-16/h3-5,7,9-11,13H,6,8,12H2,1-2H3,(H2,24,28)

InChIKey

YAAUJGKEBXHIMA-UHFFFAOYSA-N

Compound name

[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2-pyridin-2-ylethyl)imidazol-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	205.6
[M+Na]+	487.07327	214.4
[M-H]-	463.07677	211.2
[M+NH4]+	482.11787	213.6
[M+K]+	503.04721	206.6
[M+H-H2O]+	447.08131	196.5
[M+HCOO]-	509.08225	210.2
[M+CH3COO]-	523.09790	231.7
[M+Na-2H]-	485.05872	200.4
[M]+	464.08350	213.4
[M]-	464.08460	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.09133

205.6

[M+Na]+

487.07327

214.4

[M-H]-

463.07677

211.2

[M+NH4]+

482.11787

213.6

[M+K]+

503.04721

206.6

[M+H-H2O]+

447.08131

196.5

[M+HCOO]-

509.08225

210.2

[M+CH3COO]-

523.09790

231.7

[M+Na-2H]-

485.05872

200.4

[M]+

464.08350

213.4

[M]-

464.08460

213.4

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

178980-22-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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