PubChemLite - Bdbm2095 (C22H20N6O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)C#N)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=NC=C4)C

InChI

InChI=1S/C22H20N6O/c1-3-28-20-18(12-16(14-25-20)5-4-15-8-10-24-11-9-15)22(29)27(2)19-7-6-17(13-23)26-21(19)28/h6-12,14H,3-5H2,1-2H3

InChIKey

VDSWAYVUYIUVIN-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-10-oxo-13-(2-pyridin-4-ylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonitrile

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]+	385.17714	193.7
[M+Na]+	407.15908	204.6
[M-H]-	383.16258	194.3
[M+NH4]+	402.20368	198.9
[M+K]+	423.13302	198.8
[M+H-H2O]+	367.16712	174.3
[M+HCOO]-	429.16806	203.1
[M+CH3COO]-	443.18371	199.6
[M+Na-2H]-	405.14453	196.5
[M]+	384.16931	188.0
[M]-	384.17041	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.17714

193.7

[M+Na]+

407.15908

204.6

[M-H]-

383.16258

194.3

[M+NH4]+

402.20368

198.9

[M+K]+

423.13302

198.8

[M+H-H2O]+

367.16712

174.3

[M+HCOO]-

429.16806

203.1

[M+CH3COO]-

443.18371

199.6

[M+Na-2H]-

405.14453

196.5

[M]+

384.16931

188.0

[M]-

384.17041

188.0

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

Bdbm2095

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe