PubChemLite - Schembl6964930 (C21H18ClN5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CC(=O)C4=CC=NC=C4)C

InChI

InChI=1S/C21H18ClN5O2/c1-3-27-19-15(21(29)26(2)16-4-5-18(22)25-20(16)27)10-13(12-24-19)11-17(28)14-6-8-23-9-7-14/h4-10,12H,3,11H2,1-2H3

InChIKey

JZWWQOOFUHSJGB-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-(2-oxo-2-pyridin-4-ylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-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]+	408.12218	197.8
[M+Na]+	430.10412	209.4
[M-H]-	406.10762	201.1
[M+NH4]+	425.14872	204.7
[M+K]+	446.07806	205.8
[M+H-H2O]+	390.11216	184.5
[M+HCOO]-	452.11310	206.1
[M+CH3COO]-	466.12875	205.9
[M+Na-2H]-	428.08957	201.0
[M]+	407.11435	199.7
[M]-	407.11545	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.12218

197.8

[M+Na]+

430.10412

209.4

[M-H]-

406.10762

201.1

[M+NH4]+

425.14872

204.7

[M+K]+

446.07806

205.8

[M+H-H2O]+

390.11216

184.5

[M+HCOO]-

452.11310

206.1

[M+CH3COO]-

466.12875

205.9

[M+Na-2H]-

428.08957

201.0

[M]+

407.11435

199.7

[M]-

407.11545

199.7

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

Schembl6964930

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe