PubChemLite - 178980-45-5 (C22H24Cl2N4O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H24Cl2N4O2S/c1-14(2)20-21(31-18-11-16(23)10-17(24)12-18)28(13-15-5-7-26-8-6-15)19(27-20)4-3-9-30-22(25)29/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H2,25,29)

InChIKey

HSLYTOWFQCFODS-UHFFFAOYSA-N

Compound name

3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propyl 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]+	479.10698	209.7
[M+Na]+	501.08892	218.1
[M-H]-	477.09242	215.1
[M+NH4]+	496.13352	217.1
[M+K]+	517.06286	210.0
[M+H-H2O]+	461.09696	200.4
[M+HCOO]-	523.09790	214.0
[M+CH3COO]-	537.11355	234.5
[M+Na-2H]-	499.07437	204.1
[M]+	478.09915	217.9
[M]-	478.10025	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.10698

209.7

[M+Na]+

501.08892

218.1

[M-H]-

477.09242

215.1

[M+NH4]+

496.13352

217.1

[M+K]+

517.06286

210.0

[M+H-H2O]+

461.09696

200.4

[M+HCOO]-

523.09790

214.0

[M+CH3COO]-

537.11355

234.5

[M+Na-2H]-

499.07437

204.1

[M]+

478.09915

217.9

[M]-

478.10025

217.9

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

178980-45-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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