PubChemLite - Schembl6165143 (C25H29Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C(=N1)COC(=O)NCN2CCOCC2)CC3=CC=NC=C3)SC4=CC(=CC(=C4)Cl)Cl

InChI

InChI=1S/C25H29Cl2N5O3S/c1-17(2)23-24(36-21-12-19(26)11-20(27)13-21)32(14-18-3-5-28-6-4-18)22(30-23)15-35-25(33)29-16-31-7-9-34-10-8-31/h3-6,11-13,17H,7-10,14-16H2,1-2H3,(H,29,33)

InChIKey

CDXJHKIAVGSLLB-UHFFFAOYSA-N

Compound name

[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(morpholin-4-ylmethyl)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]+	550.14412	225.4
[M+Na]+	572.12606	230.7
[M-H]-	548.12956	232.5
[M+NH4]+	567.17066	226.8
[M+K]+	588.10000	224.5
[M+H-H2O]+	532.13410	214.0
[M+HCOO]-	594.13504	224.6
[M+CH3COO]-	608.15069	230.4
[M+Na-2H]-	570.11151	219.5
[M]+	549.13629	231.2
[M]-	549.13739	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.14412

225.4

[M+Na]+

572.12606

230.7

[M-H]-

548.12956

232.5

[M+NH4]+

567.17066

226.8

[M+K]+

588.10000

224.5

[M+H-H2O]+

532.13410

214.0

[M+HCOO]-

594.13504

224.6

[M+CH3COO]-

608.15069

230.4

[M+Na-2H]-

570.11151

219.5

[M]+

549.13629

231.2

[M]-

549.13739

231.2

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

Schembl6165143

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe