PubChemLite - Apafant (C22H22ClN5O2S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl

InChI

InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3

InChIKey

JGPJQFOROWSRRS-UHFFFAOYSA-N

Compound name

3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one

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]+	456.12558	208.0
[M+Na]+	478.10752	221.1
[M+NH4]+	473.15212	214.1
[M+K]+	494.08146	216.0
[M-H]-	454.11102	212.5
[M+Na-2H]-	476.09297	212.1
[M]+	455.11775	211.9
[M]-	455.11885	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.12558

208.0

[M+Na]+

478.10752

221.1

[M+NH4]+

473.15212

214.1

[M+K]+

494.08146

216.0

[M-H]-

454.11102

212.5

[M+Na-2H]-

476.09297

212.1

[M]+

455.11775

211.9

[M]-

455.11885

211.9

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

Apafant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe