CID 2060892

4-[(piperazin-1-yl)methyl]benzonitrile

Structural Information

Molecular Formula
C12H15N3
SMILES
C1CN(CCN1)CC2=CC=C(C=C2)C#N
InChI
InChI=1S/C12H15N3/c13-9-11-1-3-12(4-2-11)10-15-7-5-14-6-8-15/h1-4,14H,5-8,10H2
InChIKey
RPOOHOJBILYQET-UHFFFAOYSA-N
Compound name
4-(piperazin-1-ylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

89
Patents

201.1266 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.13388 144.6
[M+Na]+ 224.11582 151.8
[M-H]- 200.11932 145.1
[M+NH4]+ 219.16042 158.1
[M+K]+ 240.08976 146.2
[M+H-H2O]+ 184.12386 129.6
[M+HCOO]- 246.12480 158.0
[M+CH3COO]- 260.14045 153.7
[M+Na-2H]- 222.10127 149.3
[M]+ 201.12605 133.6
[M]- 201.12715 133.6
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