CID 72670

15996-22-2

Structural Information

Molecular Formula

C₆H₆N₂O₂

SMILES

C=C1C(=O)NC(=C)C(=O)N1

InChI

InChI=1S/C6H6N2O2/c1-3-5(9)8-4(2)6(10)7-3/h1-2H2,(H,7,10)(H,8,9)

InChIKey

UKQPHICLKVWLEU-UHFFFAOYSA-N

Compound name

3,6-dimethylidenepiperazine-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 138.04292 Da
Monoisotopic Mass: 0.0
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]+	139.05020	122.4
[M+Na]+	161.03214	134.3
[M-H]-	137.03564	121.9
[M+NH4]+	156.07674	140.8
[M+K]+	177.00608	129.6
[M+H-H2O]+	121.04018	116.9
[M+HCOO]-	183.04112	143.5
[M+CH3COO]-	197.05677	166.7
[M+Na-2H]-	159.01759	129.1
[M]+	138.04237	119.8
[M]-	138.04347	119.8

Literature stripe

literature stripe

Patent stripe

patents stripe