PubChemLite - Cgp-40215a (C17H19N9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)C(=N)N)/C=N/N/C(=N/N=C/C2=CC(=CC=C2)C(=N)N)/N

InChI

InChI=1S/C17H19N9/c18-15(19)13-5-1-3-11(7-13)9-23-25-17(22)26-24-10-12-4-2-6-14(8-12)16(20)21/h1-10H,(H3,18,19)(H3,20,21)(H3,22,25,26)/b23-9+,24-10+

InChIKey

NSHBIZYDZBQOQB-WDBPGAOMSA-N

Compound name

3-[(E)-[[(E)-N'-[(E)-(3-carbamimidoylphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzenecarboximidamide

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]+	350.18361	179.2
[M+Na]+	372.16555	181.1
[M-H]-	348.16905	188.2
[M+NH4]+	367.21015	190.0
[M+K]+	388.13949	178.7
[M+H-H2O]+	332.17359	168.0
[M+HCOO]-	394.17453	211.5
[M+CH3COO]-	408.19018	242.1
[M+Na-2H]-	370.15100	183.1
[M]+	349.17578	171.2
[M]-	349.17688	171.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.18361

179.2

[M+Na]+

372.16555

181.1

[M-H]-

348.16905

188.2

[M+NH4]+

367.21015

190.0

[M+K]+

388.13949

178.7

[M+H-H2O]+

332.17359

168.0

[M+HCOO]-

394.17453

211.5

[M+CH3COO]-

408.19018

242.1

[M+Na-2H]-

370.15100

183.1

[M]+

349.17578

171.2

[M]-

349.17688

171.2

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

Cgp-40215a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe