PubChemLite - Nsc646382 (C19H13N7O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C#N)NC(=O)/C(=N\NC2=CC=C(C=C2)[N+](=O)[O-])/C3C(=O)NC(=O)NC3=O

InChI

InChI=1S/C19H13N7O6/c20-9-10-3-1-2-4-13(10)21-18(29)15(14-16(27)22-19(30)23-17(14)28)25-24-11-5-7-12(8-6-11)26(31)32/h1-8,14,24H,(H,21,29)(H2,22,23,27,28,30)/b25-15-

InChIKey

WAFQHDTXVORHPL-MYYYXRDXSA-N

Compound name

(2Z)-N-(2-cyanophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetamide

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]+	436.10002	203.9
[M+Na]+	458.08196	206.8
[M-H]-	434.08546	206.4
[M+NH4]+	453.12656	205.3
[M+K]+	474.05590	198.2
[M+H-H2O]+	418.09000	190.0
[M+HCOO]-	480.09094	218.2
[M+CH3COO]-	494.10659	233.6
[M+Na-2H]-	456.06741	205.6
[M]+	435.09219	190.5
[M]-	435.09329	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.10002

203.9

[M+Na]+

458.08196

206.8

[M-H]-

434.08546

206.4

[M+NH4]+

453.12656

205.3

[M+K]+

474.05590

198.2

[M+H-H2O]+

418.09000

190.0

[M+HCOO]-

480.09094

218.2

[M+CH3COO]-

494.10659

233.6

[M+Na-2H]-

456.06741

205.6

[M]+

435.09219

190.5

[M]-

435.09329

190.5

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

Nsc646382

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe