PubChemLite - Schembl12021165 (C21H15N5O3)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=CC=CC=C3C4=C2C1=C(C(=O)N4C5=CC=C(C=C5)[N+](=O)[O-])C#N

InChI

InChI=1S/C21H15N5O3/c1-23-10-11-24-17-5-3-2-4-15(17)19-20(24)18(23)16(12-22)21(27)25(19)13-6-8-14(9-7-13)26(28)29/h2-9H,10-11H2,1H3

InChIKey

FOJPPVIRJCLOBQ-UHFFFAOYSA-N

Compound name

4-methyl-8-(4-nitrophenyl)-7-oxo-1,4,8-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaene-6-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]+	386.12478	197.2
[M+Na]+	408.10672	208.3
[M-H]-	384.11022	199.9
[M+NH4]+	403.15132	206.6
[M+K]+	424.08066	194.0
[M+H-H2O]+	368.11476	183.6
[M+HCOO]-	430.11570	210.1
[M+CH3COO]-	444.13135	226.4
[M+Na-2H]-	406.09217	201.7
[M]+	385.11695	192.7
[M]-	385.11805	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.12478

197.2

[M+Na]+

408.10672

208.3

[M-H]-

384.11022

199.9

[M+NH4]+

403.15132

206.6

[M+K]+

424.08066

194.0

[M+H-H2O]+

368.11476

183.6

[M+HCOO]-

430.11570

210.1

[M+CH3COO]-

444.13135

226.4

[M+Na-2H]-

406.09217

201.7

[M]+

385.11695

192.7

[M]-

385.11805

192.7

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

Schembl12021165

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe