PubChemLite - 192189-31-4 (C21H18N6O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CNC5=C4C=CC=N5)C

InChI

InChI=1S/C21H18N6O/c1-3-27-19-14(7-5-11-23-19)21(28)26(2)17-9-8-16(25-20(17)27)15-12-24-18-13(15)6-4-10-22-18/h4-12H,3H2,1-2H3,(H,22,24)

InChIKey

NWYOKVNRAZZLMG-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-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]+	371.16148	196.3
[M+Na]+	393.14342	208.9
[M-H]-	369.14692	199.7
[M+NH4]+	388.18802	204.7
[M+K]+	409.11736	202.9
[M+H-H2O]+	353.15146	183.5
[M+HCOO]-	415.15240	208.6
[M+CH3COO]-	429.16805	204.6
[M+Na-2H]-	391.12887	200.1
[M]+	370.15365	196.0
[M]-	370.15475	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.16148

196.3

[M+Na]+

393.14342

208.9

[M-H]-

369.14692

199.7

[M+NH4]+

388.18802

204.7

[M+K]+

409.11736

202.9

[M+H-H2O]+

353.15146

183.5

[M+HCOO]-

415.15240

208.6

[M+CH3COO]-

429.16805

204.6

[M+Na-2H]-

391.12887

200.1

[M]+

370.15365

196.0

[M]-

370.15475

196.0

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

192189-31-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe