CID 3855721

2-(4-benzylpiperazin-1-yl)acetonitrile

Structural Information

Molecular Formula
C13H17N3
SMILES
C1CN(CCN1CC#N)CC2=CC=CC=C2
InChI
InChI=1S/C13H17N3/c14-6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13/h1-5H,7-12H2
InChIKey
ATUPEPBRQNHPDY-UHFFFAOYSA-N
Compound name
2-(4-benzylpiperazin-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

34
Patents

215.14224 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.14952 147.0
[M+Na]+ 238.13146 154.1
[M-H]- 214.13496 148.5
[M+NH4]+ 233.17606 160.5
[M+K]+ 254.10540 149.1
[M+H-H2O]+ 198.13950 131.4
[M+HCOO]- 260.14044 161.4
[M+CH3COO]- 274.15609 156.4
[M+Na-2H]- 236.11691 151.7
[M]+ 215.14169 137.9
[M]- 215.14279 137.9
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