PubChemLite - Schembl6965341 (C21H19ClFN5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H19ClFN5O/c1-3-28-19-15(21(29)27(2)17-4-5-18(22)26-20(17)28)10-13(12-25-19)11-16(23)14-6-8-24-9-7-14/h4-10,12,16H,3,11H2,1-2H3

InChIKey

WCAXBXQUPXDQPT-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-13-(2-fluoro-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]+	412.13350	196.8
[M+Na]+	434.11544	208.5
[M-H]-	410.11894	198.7
[M+NH4]+	429.16004	203.7
[M+K]+	450.08938	204.1
[M+H-H2O]+	394.12348	182.7
[M+HCOO]-	456.12442	203.9
[M+CH3COO]-	470.14007	204.5
[M+Na-2H]-	432.10089	199.5
[M]+	411.12567	197.2
[M]-	411.12677	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.13350

196.8

[M+Na]+

434.11544

208.5

[M-H]-

410.11894

198.7

[M+NH4]+

429.16004

203.7

[M+K]+

450.08938

204.1

[M+H-H2O]+

394.12348

182.7

[M+HCOO]-

456.12442

203.9

[M+CH3COO]-

470.14007

204.5

[M+Na-2H]-

432.10089

199.5

[M]+

411.12567

197.2

[M]-

411.12677

197.2

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

Schembl6965341

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe