PubChemLite - Schembl6953966 (C21H20ClN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20ClN5O2/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/h4-10,12,17,28H,3,11H2,1-2H3

InChIKey

MGZRDDUEGVRPHN-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-13-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-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]+	410.13783	198.7
[M+Na]+	432.11977	209.6
[M-H]-	408.12327	200.8
[M+NH4]+	427.16437	205.0
[M+K]+	448.09371	206.0
[M+H-H2O]+	392.12781	185.8
[M+HCOO]-	454.12875	205.5
[M+CH3COO]-	468.14440	206.1
[M+Na-2H]-	430.10522	201.6
[M]+	409.13000	199.6
[M]-	409.13110	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.13783

198.7

[M+Na]+

432.11977

209.6

[M-H]-

408.12327

200.8

[M+NH4]+

427.16437

205.0

[M+K]+

448.09371

206.0

[M+H-H2O]+

392.12781

185.8

[M+HCOO]-

454.12875

205.5

[M+CH3COO]-

468.14440

206.1

[M+Na-2H]-

430.10522

201.6

[M]+

409.13000

199.6

[M]-

409.13110

199.6

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

Schembl6953966

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe