CID 2052050

3-(piperazin-1-yl)propanenitrile

Structural Information

Molecular Formula
C7H13N3
SMILES
C1CN(CCN1)CCC#N
InChI
InChI=1S/C7H13N3/c8-2-1-5-10-6-3-9-4-7-10/h9H,1,3-7H2
InChIKey
MVOFPBMQTXKONX-UHFFFAOYSA-N
Compound name
3-piperazin-1-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

518
Patents

139.11095 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.11823 126.9
[M+Na]+ 162.10017 133.5
[M-H]- 138.10367 125.1
[M+NH4]+ 157.14477 142.8
[M+K]+ 178.07411 131.1
[M+H-H2O]+ 122.10821 113.2
[M+HCOO]- 184.10915 140.6
[M+CH3COO]- 198.12480 183.7
[M+Na-2H]- 160.08562 132.7
[M]+ 139.11040 116.4
[M]- 139.11150 116.4
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