CID 294504

1,4-bis-(acetoacetyl)-piperazine

Structural Information

Molecular Formula
C12H18N2O4
SMILES
CC(=O)CC(=O)N1CCN(CC1)C(=O)CC(=O)C
InChI
InChI=1S/C12H18N2O4/c1-9(15)7-11(17)13-3-5-14(6-4-13)12(18)8-10(2)16/h3-8H2,1-2H3
InChIKey
BMBXDBNMQGCKMJ-UHFFFAOYSA-N
Compound name
1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

254.12666 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.133936 157.0
[M+Na]+ 277.115878 161.2
[M-H]- 253.119384 156.8
[M+NH4]+ 272.160483 170.7
[M+K]+ 293.089818 160.7
[M+H-H2O]+ 237.123920 149.5
[M+HCOO]- 299.124861 171.4
[M+CH3COO]- 313.140511 195.0
[M+Na-2H]- 275.101326 155.6
[M]+ 254.12611142 155.6
[M]- 254.12720858 155.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe