CID 135411170

Chembl341971

Structural Information

Molecular Formula

C₁₀H₈N₄O₃

SMILES

COC1=CC2=C(C=C1)[N+](=C(C(=[N+]2[O-])C#N)N)[O-]

InChI

InChI=1S/C10H8N4O3/c1-17-6-2-3-7-8(4-6)13(15)9(5-11)10(12)14(7)16/h2-4H,12H2,1H3

InChIKey

PRBPIJCLGLBRBJ-UHFFFAOYSA-N

Compound name

3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 232.05965 Da
Monoisotopic Mass: -0.6
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]+	233.06693	156.7
[M+Na]+	255.04887	167.2
[M-H]-	231.05237	155.7
[M+NH4]+	250.09347	168.7
[M+K]+	271.02281	154.4
[M+H-H2O]+	215.05691	151.3
[M+HCOO]-	277.05785	172.5
[M+CH3COO]-	291.07350	188.8
[M+Na-2H]-	253.03432	164.8
[M]+	232.05910	148.2
[M]-	232.06020	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe