PubChemLite - Schembl6966630 (C22H19ClN4O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)C4(CO4)C5=CC=CC=C5)C

InChI

InChI=1S/C22H19ClN4O2/c1-3-27-19-16(21(28)26(2)17-9-10-18(23)25-20(17)27)11-15(12-24-19)22(13-29-22)14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3

InChIKey

BWLJNRKZTILXPR-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-(2-phenyloxiran-2-yl)-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]+	407.12694	205.2
[M+Na]+	429.10888	218.0
[M-H]-	405.11238	212.7
[M+NH4]+	424.15348	209.4
[M+K]+	445.08282	215.1
[M+H-H2O]+	389.11692	192.3
[M+HCOO]-	451.11786	214.4
[M+CH3COO]-	465.13351	213.2
[M+Na-2H]-	427.09433	208.4
[M]+	406.11911	209.0
[M]-	406.12021	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.12694

205.2

[M+Na]+

429.10888

218.0

[M-H]-

405.11238

212.7

[M+NH4]+

424.15348

209.4

[M+K]+

445.08282

215.1

[M+H-H2O]+

389.11692

192.3

[M+HCOO]-

451.11786

214.4

[M+CH3COO]-

465.13351

213.2

[M+Na-2H]-

427.09433

208.4

[M]+

406.11911

209.0

[M]-

406.12021

209.0

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

Schembl6966630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe