CID 16227014

460720-86-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

201.1266 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.133876 145.6
[M+Na]+ 224.115818 151.6
[M-H]- 200.119324 145.7
[M+NH4]+ 219.160423 158.6
[M+K]+ 240.089758 146.4
[M+H-H2O]+ 184.123860 130.3
[M+HCOO]- 246.124801 158.0
[M+CH3COO]- 260.140451 154.2
[M+Na-2H]- 222.101266 149.8
[M]+ 201.12605142 133.6
[M]- 201.12714858 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