CID 2345029

3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C9H15N3O
SMILES
CCN1CCN(CC1)C(=O)CC#N
InChI
InChI=1S/C9H15N3O/c1-2-11-5-7-12(8-6-11)9(13)3-4-10/h2-3,5-8H2,1H3
InChIKey
SQBHEUADFWJAQA-UHFFFAOYSA-N
Compound name
3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

181.1215 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.12878 136.6
[M+Na]+ 204.11072 143.7
[M-H]- 180.11422 136.3
[M+NH4]+ 199.15532 151.9
[M+K]+ 220.08466 142.0
[M+H-H2O]+ 164.11876 122.6
[M+HCOO]- 226.11970 150.6
[M+CH3COO]- 240.13535 193.7
[M+Na-2H]- 202.09617 140.2
[M]+ 181.12095 128.8
[M]- 181.12205 128.8
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.