PubChemLite - Schembl6160668 (C35H35Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C(=N1)COC(=O)NCN(CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=NC=C4)SC5=CC(=CC(=C5)Cl)Cl

InChI

InChI=1S/C35H35Cl2N5O2S/c1-25(2)33-34(45-31-18-29(36)17-30(37)19-31)42(22-28-13-15-38-16-14-28)32(40-33)23-44-35(43)39-24-41(20-26-9-5-3-6-10-26)21-27-11-7-4-8-12-27/h3-19,25H,20-24H2,1-2H3,(H,39,43)

InChIKey

OLXGNLZGXRGKEP-UHFFFAOYSA-N

Compound name

[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-[(dibenzylamino)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]+	660.19612	252.5
[M+Na]+	682.17806	256.6
[M-H]-	658.18156	264.0
[M+NH4]+	677.22266	251.8
[M+K]+	698.15200	248.1
[M+H-H2O]+	642.18610	239.0
[M+HCOO]-	704.18704	257.0
[M+CH3COO]-	718.20269	256.3
[M+Na-2H]-	680.16351	247.7
[M]+	659.18829	261.7
[M]-	659.18939	261.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.19612

252.5

[M+Na]+

682.17806

256.6

[M-H]-

658.18156

264.0

[M+NH4]+

677.22266

251.8

[M+K]+

698.15200

248.1

[M+H-H2O]+

642.18610

239.0

[M+HCOO]-

704.18704

257.0

[M+CH3COO]-

718.20269

256.3

[M+Na-2H]-

680.16351

247.7

[M]+

659.18829

261.7

[M]-

659.18939

261.7

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

Schembl6160668

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe