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

patents stripe