CID 2728544

Ns00016237

Structural Information

Molecular Formula

C₅H₈N₄O₃

SMILES

C(=CC(=O)O)C(=O)NN=C(N)N

InChI

InChI=1S/C5H8N4O3/c6-5(7)9-8-3(10)1-2-4(11)12/h1-2H,(H,8,10)(H,11,12)(H4,6,7,9)

InChIKey

VASJSXOERUPPSJ-UHFFFAOYSA-N

Compound name

4-[2-(diaminomethylidene)hydrazinyl]-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 172.05965 Da
Monoisotopic Mass: -1.9
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]+	173.066926	134.8
[M+Na]+	195.048868	139.4
[M-H]-	171.052374	134.2
[M+NH4]+	190.093473	152.7
[M+K]+	211.022808	139.3
[M+H-H2O]+	155.056910	128.1
[M+HCOO]-	217.057851	160.0
[M+CH3COO]-	231.073501	186.6
[M+Na-2H]-	193.034316	137.2
[M]+	172.05910142	129.5
[M]-	172.06019858	129.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.