PubChemLite - 178980-78-4 (C27H27Cl2N3OS)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C(=N1)CCOCC2=CC=CC=C2)CC3=CC=NC=C3)SC4=CC(=CC(=C4)Cl)Cl

InChI

InChI=1S/C27H27Cl2N3OS/c1-19(2)26-27(34-24-15-22(28)14-23(29)16-24)32(17-20-8-11-30-12-9-20)25(31-26)10-13-33-18-21-6-4-3-5-7-21/h3-9,11-12,14-16,19H,10,13,17-18H2,1-2H3

InChIKey

JIUXOMQRVAIPIU-UHFFFAOYSA-N

Compound name

4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]methyl]pyridine

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]+	512.13246	220.3
[M+Na]+	534.11440	229.1
[M-H]-	510.11790	228.4
[M+NH4]+	529.15900	226.5
[M+K]+	550.08834	219.5
[M+H-H2O]+	494.12244	208.9
[M+HCOO]-	556.12338	224.3
[M+CH3COO]-	570.13903	227.4
[M+Na-2H]-	532.09985	215.1
[M]+	511.12463	229.0
[M]-	511.12573	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.13246

220.3

[M+Na]+

534.11440

229.1

[M-H]-

510.11790

228.4

[M+NH4]+

529.15900

226.5

[M+K]+

550.08834

219.5

[M+H-H2O]+

494.12244

208.9

[M+HCOO]-

556.12338

224.3

[M+CH3COO]-

570.13903

227.4

[M+Na-2H]-

532.09985

215.1

[M]+

511.12463

229.0

[M]-

511.12573

229.0

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

178980-78-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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