138192-67-3 (C24H20ClN7O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NS(=O)(=O)C5=CN=CC=C5)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C24H20ClN7O3S2/c1-14-28-29-20-12-27-22(16-6-2-3-7-18(16)25)21-17-8-10-31(13-19(17)36-23(21)32(14)20)24(33)30-37(34,35)15-5-4-9-26-11-15/h2-7,9,11H,8,10,12-13H2,1H3,(H,30,33)

InChIKey

XLFQYTHTLBVJFT-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-pyridin-3-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-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]+	554.083016	228.4
[M+Na]+	576.064958	240.3
[M-H]-	552.068464	236.2
[M+NH4]+	571.109563	233.7
[M+K]+	592.038898	237.1
[M+H-H2O]+	536.073000	219.4
[M+HCOO]-	598.073941	229.1
[M+CH3COO]-	612.089591	234.6
[M+Na-2H]-	574.050406	228.7
[M]+	553.07519142	233.1
[M]-	553.07628858	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.083016

228.4

[M+Na]+

576.064958

240.3

[M-H]-

552.068464

236.2

[M+NH4]+

571.109563

233.7

[M+K]+

592.038898

237.1

[M+H-H2O]+

536.073000

219.4

[M+HCOO]-

598.073941

229.1

[M+CH3COO]-

612.089591

234.6

[M+Na-2H]-

574.050406

228.7

[M]+

553.07519142

233.1

[M]-

553.07628858

233.1

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

138192-67-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe