PubChemLite - 510761-29-2 (C21H18N6O2)

Structural Information

Molecular Formula

SMILES

C=CCN1C2=C(C=C(C1=N)C(=O)NCC3=CN=CC=C3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C21H18N6O2/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/h2-8,10-12,22H,1,9,13H2,(H,24,28)

InChIKey

XWMADWFYMIZCSA-UHFFFAOYSA-N

Compound name

6-imino-2-oxo-7-prop-2-enyl-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]+	387.15638	193.8
[M+Na]+	409.13832	204.1
[M-H]-	385.14182	197.7
[M+NH4]+	404.18292	201.0
[M+K]+	425.11226	195.4
[M+H-H2O]+	369.14636	181.5
[M+HCOO]-	431.14730	212.7
[M+CH3COO]-	445.16295	202.5
[M+Na-2H]-	407.12377	202.0
[M]+	386.14855	195.8
[M]-	386.14965	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.15638

193.8

[M+Na]+

409.13832

204.1

[M-H]-

385.14182

197.7

[M+NH4]+

404.18292

201.0

[M+K]+

425.11226

195.4

[M+H-H2O]+

369.14636

181.5

[M+HCOO]-

431.14730

212.7

[M+CH3COO]-

445.16295

202.5

[M+Na-2H]-

407.12377

202.0

[M]+

386.14855

195.8

[M]-

386.14965

195.8

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

510761-29-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe