PubChemLite - Schembl2085227 (C26H24Cl2N4O5S)

Structural Information

Molecular Formula

SMILES

CC1(CCS(=O)(=O)C1)NC(=O)C2=C3N=CC(=C(N3N=C2OCCO)C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl

InChI

InChI=1S/C26H24Cl2N4O5S/c1-26(10-13-38(35,36)15-26)30-24(34)21-23-29-14-19(18-4-2-3-5-20(18)28)22(16-6-8-17(27)9-7-16)32(23)31-25(21)37-12-11-33/h2-9,14,33H,10-13,15H2,1H3,(H,30,34)

InChIKey

UNFBOPQOKSVPNI-UHFFFAOYSA-N

Compound name

6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-(2-hydroxyethoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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]+	575.09178	224.3
[M+Na]+	597.07372	235.4
[M-H]-	573.07722	234.4
[M+NH4]+	592.11832	233.8
[M+K]+	613.04766	228.7
[M+H-H2O]+	557.08176	216.4
[M+HCOO]-	619.08270	229.3
[M+CH3COO]-	633.09835	232.2
[M+Na-2H]-	595.05917	223.1
[M]+	574.08395	234.7
[M]-	574.08505	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.09178

224.3

[M+Na]+

597.07372

235.4

[M-H]-

573.07722

234.4

[M+NH4]+

592.11832

233.8

[M+K]+

613.04766

228.7

[M+H-H2O]+

557.08176

216.4

[M+HCOO]-

619.08270

229.3

[M+CH3COO]-

633.09835

232.2

[M+Na-2H]-

595.05917

223.1

[M]+

574.08395

234.7

[M]-

574.08505

234.7

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

Schembl2085227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe