CID 135403805

Carbadoxum

Structural Information

Molecular Formula

C₁₁H₁₀N₄O₄

SMILES

COC(=O)NN=CC1=[N+](C2=CC=CC=C2[N+](=C1)[O-])[O-]

InChI

InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)

InChIKey

OVGGLBAWFMIPPY-UHFFFAOYSA-N

Compound name

methyl N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 236
References: 3145
Patents: 262.0702 Da
Monoisotopic Mass: -0.8
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]+	263.07748	155.9
[M+Na]+	285.05942	163.0
[M-H]-	261.06292	157.1
[M+NH4]+	280.10402	168.6
[M+K]+	301.03336	150.7
[M+H-H2O]+	245.06746	156.8
[M+HCOO]-	307.06840	177.9
[M+CH3COO]-	321.08405	182.3
[M+Na-2H]-	283.04487	167.7
[M]+	262.06965	153.0
[M]-	262.07075	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe