4861-10-3 (C21H20N6O2)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C=C(C1=N)C(=O)NCC3=CN=CC=C3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C21H20N6O2/c1-2-9-27-18(22)15(20(28)24-13-14-6-5-8-23-12-14)11-16-19(27)25-17-7-3-4-10-26(17)21(16)29/h3-8,10-12,22H,2,9,13H2,1H3,(H,24,28)

InChIKey

JYOBHKOJFXXOAL-UHFFFAOYSA-N

Compound name

6-imino-2-oxo-7-propyl-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

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]+	389.172036	194.6
[M+Na]+	411.153978	204.7
[M-H]-	387.157484	198.5
[M+NH4]+	406.198583	201.9
[M+K]+	427.127918	196.5
[M+H-H2O]+	371.162020	182.3
[M+HCOO]-	433.162961	213.4
[M+CH3COO]-	447.178611	203.3
[M+Na-2H]-	409.139426	202.8
[M]+	388.16421142	197.3
[M]-	388.16530858	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.172036

194.6

[M+Na]+

411.153978

204.7

[M-H]-

387.157484

198.5

[M+NH4]+

406.198583

201.9

[M+K]+

427.127918

196.5

[M+H-H2O]+

371.162020

182.3

[M+HCOO]-

433.162961

213.4

[M+CH3COO]-

447.178611

203.3

[M+Na-2H]-

409.139426

202.8

[M]+

388.16421142

197.3

[M]-

388.16530858

197.3

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

4861-10-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe