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]+ 216.14952 149.7
[M+Na]+ 238.13146 156.1
[M-H]- 214.13496 150.0
[M+NH4]+ 233.17606 162.5
[M+K]+ 254.10540 150.8
[M+H-H2O]+ 198.13950 134.5
[M+HCOO]- 260.14044 161.8
[M+CH3COO]- 274.15609 158.2
[M+Na-2H]- 236.11691 152.7
[M]+ 215.14169 138.3
[M]- 215.14279 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