PubChemLite - Schembl6966125 (C21H21N5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=NC=C4)C

InChI

InChI=1S/C21H21N5O2/c1-3-26-19-17(21(27)25(2)18-5-4-9-23-20(18)26)13-15(14-24-19)8-12-28-16-6-10-22-11-7-16/h4-7,9-11,13-14H,3,8,12H2,1-2H3

InChIKey

WLTOGIDOZRYIJP-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-(2-pyridin-4-yloxyethyl)-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]+	376.17681	195.7
[M+Na]+	398.15875	205.2
[M-H]-	374.16225	198.9
[M+NH4]+	393.20335	202.6
[M+K]+	414.13269	202.1
[M+H-H2O]+	358.16679	182.4
[M+HCOO]-	420.16773	208.9
[M+CH3COO]-	434.18338	203.6
[M+Na-2H]-	396.14420	200.6
[M]+	375.16898	196.2
[M]-	375.17008	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.17681

195.7

[M+Na]+

398.15875

205.2

[M-H]-

374.16225

198.9

[M+NH4]+

393.20335

202.6

[M+K]+

414.13269

202.1

[M+H-H2O]+

358.16679

182.4

[M+HCOO]-

420.16773

208.9

[M+CH3COO]-

434.18338

203.6

[M+Na-2H]-

396.14420

200.6

[M]+

375.16898

196.2

[M]-

375.17008

196.2

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

Schembl6966125

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe