CID 258309

3-(4-phenylpiperazin-1-yl)propanenitrile

Structural Information

Molecular Formula
C13H17N3
SMILES
C1CN(CCN1CCC#N)C2=CC=CC=C2
InChI
InChI=1S/C13H17N3/c14-7-4-8-15-9-11-16(12-10-15)13-5-2-1-3-6-13/h1-3,5-6H,4,8-12H2
InChIKey
KTXUJUPSPCFJME-UHFFFAOYSA-N
Compound name
3-(4-phenylpiperazin-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

9
Patents

215.14224 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.149516 147.0
[M+Na]+ 238.131458 154.1
[M-H]- 214.134964 148.5
[M+NH4]+ 233.176063 160.5
[M+K]+ 254.105398 149.1
[M+H-H2O]+ 198.139500 131.4
[M+HCOO]- 260.140441 161.4
[M+CH3COO]- 274.156091 156.4
[M+Na-2H]- 236.116906 151.7
[M]+ 215.14169142 137.9
[M]- 215.14278858 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