CID 469962

1,4-bis[1-(hydroxymethyl)propyl]piperazine-2,3-dione

Structural Information

Molecular Formula
C12H22N2O4
SMILES
CCC(CO)N1CCN(C(=O)C1=O)C(CC)CO
InChI
InChI=1S/C12H22N2O4/c1-3-9(7-15)13-5-6-14(10(4-2)8-16)12(18)11(13)17/h9-10,15-16H,3-8H2,1-2H3
InChIKey
AGPOGWXXRQVIQB-UHFFFAOYSA-N
Compound name
1,4-bis(1-hydroxybutan-2-yl)piperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.15796 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.16524 161.3
[M+Na]+ 281.14718 166.1
[M-H]- 257.15068 158.7
[M+NH4]+ 276.19178 174.2
[M+K]+ 297.12112 164.1
[M+H-H2O]+ 241.15522 154.3
[M+HCOO]- 303.15616 174.1
[M+CH3COO]- 317.17181 193.8
[M+Na-2H]- 279.13263 159.6
[M]+ 258.15741 159.6
[M]- 258.15851 159.6
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

No patent data available for this compound.