CID 135565684

Ciadox

Structural Information

Molecular Formula

C₁₂H₉N₅O₃

SMILES

C1=CC=C2C(=C1)[N+](=CC(=[N+]2[O-])C=NNC(=O)CC#N)[O-]

InChI

InChI=1S/C12H9N5O3/c13-6-5-12(18)15-14-7-9-8-16(19)10-3-1-2-4-11(10)17(9)20/h1-4,7-8H,5H2,(H,15,18)

InChIKey

MBCZYLSVSCJJJQ-UHFFFAOYSA-N

Compound name

2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 60
References: 114
Patents: 271.07053 Da
Monoisotopic Mass: -1.3
XlogP (predicted)

Profile

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]+	272.077806	167.2
[M+Na]+	294.059748	175.0
[M-H]-	270.063254	166.6
[M+NH4]+	289.104353	177.4
[M+K]+	310.033688	162.1
[M+H-H2O]+	254.067790	160.4
[M+HCOO]-	316.068731	184.4
[M+CH3COO]-	330.084381	196.8
[M+Na-2H]-	292.045196	175.9
[M]+	271.06998142	158.1
[M]-	271.07107858	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe