CID 37818559

933734-91-9

Structural Information

Molecular Formula

C₅H₄N₂O₂

SMILES

C1=CC(=O)NN=C1C=O

InChI

InChI=1S/C5H4N2O2/c8-3-4-1-2-5(9)7-6-4/h1-3H,(H,7,9)

InChIKey

NRSDBRGRLFTCSW-UHFFFAOYSA-N

Compound name

6-oxo-1H-pyridazine-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 47
Patents: 124.027275 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]+	125.03455	119.2
[M+Na]+	147.01649	129.5
[M-H]-	123.02000	119.5
[M+NH4]+	142.06110	138.3
[M+K]+	162.99043	127.2
[M+H-H2O]+	107.02454	112.9
[M+HCOO]-	169.02548	141.8
[M+CH3COO]-	183.04113	165.4
[M+Na-2H]-	145.00194	128.5
[M]+	124.02673	118.7
[M]-	124.02782	118.7

Literature stripe

literature stripe

Patent stripe

patents stripe