CID 63990934

3-[1-(piperazin-1-yl)ethyl]benzonitrile

Structural Information

Molecular Formula
C13H17N3
SMILES
CC(C1=CC=CC(=C1)C#N)N2CCNCC2
InChI
InChI=1S/C13H17N3/c1-11(16-7-5-15-6-8-16)13-4-2-3-12(9-13)10-14/h2-4,9,11,15H,5-8H2,1H3
InChIKey
JMZITBZHHYXLPQ-UHFFFAOYSA-N
Compound name
3-(1-piperazin-1-ylethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.14224 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.149516 149.7
[M+Na]+ 238.131458 156.1
[M-H]- 214.134964 150.0
[M+NH4]+ 233.176063 162.5
[M+K]+ 254.105398 150.8
[M+H-H2O]+ 198.139500 134.5
[M+HCOO]- 260.140441 161.8
[M+CH3COO]- 274.156091 158.2
[M+Na-2H]- 236.116906 152.7
[M]+ 215.14169142 138.3
[M]- 215.14278858 138.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe