CID 95055

Tetrahydro-3,6-pyridazinedione

Structural Information

Molecular Formula

C₄H₆N₂O₂

SMILES

C1CC(=O)NNC1=O

InChI

InChI=1S/C4H6N2O2/c7-3-1-2-4(8)6-5-3/h1-2H2,(H,5,7)(H,6,8)

InChIKey

RNCAJLLRSYSZAM-UHFFFAOYSA-N

Compound name

diazinane-3,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 150
Patents: 114.04293 Da
Monoisotopic Mass: -1.3
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]+	115.05021	121.5
[M+Na]+	137.03215	128.6
[M-H]-	113.03565	119.4
[M+NH4]+	132.07675	139.9
[M+K]+	153.00609	126.4
[M+H-H2O]+	97.040190	115.5
[M+HCOO]-	159.04113	138.5
[M+CH3COO]-	173.05678	160.9
[M+Na-2H]-	135.01760	127.6
[M]+	114.04238	114.4
[M]-	114.04348	114.4

Literature stripe

literature stripe

Patent stripe

patents stripe