CID 3042435

2,3-piperazinedione, 1-octyl-

Structural Information

Molecular Formula

C₁₂H₂₂N₂O₂

SMILES

CCCCCCCCN1CCNC(=O)C1=O

InChI

InChI=1S/C12H22N2O2/c1-2-3-4-5-6-7-9-14-10-8-13-11(15)12(14)16/h2-10H2,1H3,(H,13,15)

InChIKey

SYCQYAAXEDJTGZ-UHFFFAOYSA-N

Compound name

1-octylpiperazine-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.16812 Da
Monoisotopic Mass: 2.6
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]+	227.175396	155.9
[M+Na]+	249.157338	160.9
[M-H]-	225.160844	154.0
[M+NH4]+	244.201943	170.7
[M+K]+	265.131278	157.6
[M+H-H2O]+	209.165380	148.3
[M+HCOO]-	271.166321	171.7
[M+CH3COO]-	285.181971	188.9
[M+Na-2H]-	247.142786	157.5
[M]+	226.16757142	154.0
[M]-	226.16866858	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe