PubChemLite - Bdbm2047 (C21H20ClN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20ClN5O2/c1-4-27-19-16(21(28)26(3)17-5-6-18(22)25-20(17)27)10-14(11-24-19)12-29-15-7-8-23-13(2)9-15/h5-11H,4,12H2,1-3H3

InChIKey

QTKKWORDBGQVCP-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-[(2-methylpyridin-4-yl)oxymethyl]-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	201.1
[M+Na]+	432.11977	213.5
[M-H]-	408.12327	204.5
[M+NH4]+	427.16437	208.2
[M+K]+	448.09371	210.0
[M+H-H2O]+	392.12781	187.6
[M+HCOO]-	454.12875	210.0
[M+CH3COO]-	468.14440	209.3
[M+Na-2H]-	430.10522	204.3
[M]+	409.13000	204.3
[M]-	409.13110	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.13783

201.1

[M+Na]+

432.11977

213.5

[M-H]-

408.12327

204.5

[M+NH4]+

427.16437

208.2

[M+K]+

448.09371

210.0

[M+H-H2O]+

392.12781

187.6

[M+HCOO]-

454.12875

210.0

[M+CH3COO]-

468.14440

209.3

[M+Na-2H]-

430.10522

204.3

[M]+

409.13000

204.3

[M]-

409.13110

204.3

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

Bdbm2047

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe