CID 580599

17285-16-4

Structural Information

Molecular Formula

C₇H₇N₃O₂

SMILES

C1=CC(=O)N(NC1=O)CCC#N

InChI

InChI=1S/C7H7N3O2/c8-4-1-5-10-7(12)3-2-6(11)9-10/h2-3H,1,5H2,(H,9,11)

InChIKey

DFBSPCFOHXHVIB-UHFFFAOYSA-N

Compound name

3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 165.05383 Da
Monoisotopic Mass: -1.1
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]+	166.06111	134.1
[M+Na]+	188.04305	146.3
[M+NH4]+	183.08765	137.2
[M+K]+	204.01699	138.0
[M-H]-	164.04655	126.5
[M+Na-2H]-	186.02850	137.3
[M]+	165.05328	132.6
[M]-	165.05438	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe