PubChemLite - Schembl2083287 (C24H21Cl2N5O5S2)

Structural Information

Molecular Formula

SMILES

CNS(=O)(=O)C1=NN2C(=C(C=NC2=C1C(=O)NC3CCS(=O)(=O)C3)C4=CC=CC=C4Cl)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C24H21Cl2N5O5S2/c1-27-38(35,36)24-20(23(32)29-16-10-11-37(33,34)13-16)22-28-12-18(17-4-2-3-5-19(17)26)21(31(22)30-24)14-6-8-15(25)9-7-14/h2-9,12,16,27H,10-11,13H2,1H3,(H,29,32)

InChIKey

OGXPEWYKDODYIH-UHFFFAOYSA-N

Compound name

6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfamoyl)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]+	594.04341	230.7
[M+Na]+	616.02535	241.5
[M-H]-	592.02885	241.8
[M+NH4]+	611.06995	238.2
[M+K]+	631.99929	234.8
[M+H-H2O]+	576.03339	224.9
[M+HCOO]-	638.03433	232.7
[M+CH3COO]-	652.04998	238.0
[M+Na-2H]-	614.01080	231.8
[M]+	593.03558	240.2
[M]-	593.03668	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.04341

230.7

[M+Na]+

616.02535

241.5

[M-H]-

592.02885

241.8

[M+NH4]+

611.06995

238.2

[M+K]+

631.99929

234.8

[M+H-H2O]+

576.03339

224.9

[M+HCOO]-

638.03433

232.7

[M+CH3COO]-

652.04998

238.0

[M+Na-2H]-

614.01080

231.8

[M]+

593.03558

240.2

[M]-

593.03668

240.2

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

Schembl2083287

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe