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]+ 168.149516 137.1
[M+Na]+ 190.131458 142.5
[M-H]- 166.134964 135.2
[M+NH4]+ 185.176063 151.9
[M+K]+ 206.105398 140.4
[M+H-H2O]+ 150.139500 123.2
[M+HCOO]- 212.140441 148.4
[M+CH3COO]- 226.156091 190.7
[M+Na-2H]- 188.116906 139.6
[M]+ 167.14169142 126.1
[M]- 167.14278858 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.