CID 16227099

3-methyl-2-(piperazin-1-yl)butanenitrile

Structural Information

Molecular Formula
C9H17N3
SMILES
CC(C)C(C#N)N1CCNCC1
InChI
InChI=1S/C9H17N3/c1-8(2)9(7-10)12-5-3-11-4-6-12/h8-9,11H,3-6H2,1-2H3
InChIKey
YNRKRSARIUEUAT-UHFFFAOYSA-N
Compound name
3-methyl-2-piperazin-1-ylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

167.14224 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.14952 137.1
[M+Na]+ 190.13146 142.5
[M-H]- 166.13496 135.2
[M+NH4]+ 185.17606 151.9
[M+K]+ 206.10540 140.4
[M+H-H2O]+ 150.13950 123.2
[M+HCOO]- 212.14044 148.4
[M+CH3COO]- 226.15609 190.7
[M+Na-2H]- 188.11691 139.6
[M]+ 167.14169 126.1
[M]- 167.14279 126.1
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.