PubChemLite - Bdbm2043 (C20H18ClN5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)COC4=CN=CC=C4)C

InChI

InChI=1S/C20H18ClN5O2/c1-3-26-18-15(20(27)25(2)16-6-7-17(21)24-19(16)26)9-13(10-23-18)12-28-14-5-4-8-22-11-14/h4-11H,3,12H2,1-2H3

InChIKey

VMLPTJUPIGUEIY-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-(pyridin-3-yloxymethyl)-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]+	396.12218	195.8
[M+Na]+	418.10412	207.9
[M-H]-	394.10762	199.1
[M+NH4]+	413.14872	203.3
[M+K]+	434.07806	204.4
[M+H-H2O]+	378.11216	182.3
[M+HCOO]-	440.11310	205.1
[M+CH3COO]-	454.12875	204.2
[M+Na-2H]-	416.08957	200.3
[M]+	395.11435	198.4
[M]-	395.11545	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.12218

195.8

[M+Na]+

418.10412

207.9

[M-H]-

394.10762

199.1

[M+NH4]+

413.14872

203.3

[M+K]+

434.07806

204.4

[M+H-H2O]+

378.11216

182.3

[M+HCOO]-

440.11310

205.1

[M+CH3COO]-

454.12875

204.2

[M+Na-2H]-

416.08957

200.3

[M]+

395.11435

198.4

[M]-

395.11545

198.4

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

Bdbm2043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe