PubChemLite - Schembl8686036 (C21H19ClN4O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CC4=CC(=CC=C4)O)C

InChI

InChI=1S/C21H19ClN4O2/c1-3-26-19-16(21(28)25(2)17-7-8-18(22)24-20(17)26)11-14(12-23-19)9-13-5-4-6-15(27)10-13/h4-8,10-12,27H,3,9H2,1-2H3

InChIKey

NOWZWVRQJJUBDZ-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-13-[(3-hydroxyphenyl)methyl]-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]+	395.12694	196.7
[M+Na]+	417.10888	208.7
[M-H]-	393.11238	200.4
[M+NH4]+	412.15348	205.2
[M+K]+	433.08282	205.0
[M+H-H2O]+	377.11692	185.1
[M+HCOO]-	439.11786	205.7
[M+CH3COO]-	453.13351	205.2
[M+Na-2H]-	415.09433	199.6
[M]+	394.11911	198.1
[M]-	394.12021	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.12694

196.7

[M+Na]+

417.10888

208.7

[M-H]-

393.11238

200.4

[M+NH4]+

412.15348

205.2

[M+K]+

433.08282

205.0

[M+H-H2O]+

377.11692

185.1

[M+HCOO]-

439.11786

205.7

[M+CH3COO]-

453.13351

205.2

[M+Na-2H]-

415.09433

199.6

[M]+

394.11911

198.1

[M]-

394.12021

198.1

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

Schembl8686036

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe