CID 12726739

3-[4-(4-chlorophenyl)piperazin-1-yl]propanenitrile

Structural Information

Molecular Formula
C13H16ClN3
SMILES
C1CN(CCN1CCC#N)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H16ClN3/c14-12-2-4-13(5-3-12)17-10-8-16(9-11-17)7-1-6-15/h2-5H,1,7-11H2
InChIKey
PFMBBJQOEKPPFX-UHFFFAOYSA-N
Compound name
3-[4-(4-chlorophenyl)piperazin-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.10327 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.11055 153.3
[M+Na]+ 272.09249 162.0
[M-H]- 248.09599 154.9
[M+NH4]+ 267.13709 166.7
[M+K]+ 288.06643 155.4
[M+H-H2O]+ 232.10053 138.3
[M+HCOO]- 294.10147 163.5
[M+CH3COO]- 308.11712 162.5
[M+Na-2H]- 270.07794 156.8
[M]+ 249.10272 146.3
[M]- 249.10382 146.3
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.