CID 72761

Piperazine-2,3-dione

Structural Information

Molecular Formula
C4H6N2O2
SMILES
C1CNC(=O)C(=O)N1
InChI
InChI=1S/C4H6N2O2/c7-3-4(8)6-2-1-5-3/h1-2H2,(H,5,7)(H,6,8)
InChIKey
JTHRRMFZHSDGNJ-UHFFFAOYSA-N
Compound name
piperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

20653
Patents

114.04293 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe