CID 22718306

2-[2-(piperazin-1-yl)ethoxy]benzonitrile dihydrochloride

Structural Information

Molecular Formula
C13H17N3O
SMILES
C1CN(CCN1)CCOC2=CC=CC=C2C#N
InChI
InChI=1S/C13H17N3O/c14-11-12-3-1-2-4-13(12)17-10-9-16-7-5-15-6-8-16/h1-4,15H,5-10H2
InChIKey
KXKUMYVAUIKHME-UHFFFAOYSA-N
Compound name
2-(2-piperazin-1-ylethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

231.13716 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.14444 150.6
[M+Na]+ 254.12638 157.2
[M-H]- 230.12988 150.8
[M+NH4]+ 249.17098 162.8
[M+K]+ 270.10032 152.0
[M+H-H2O]+ 214.13442 135.2
[M+HCOO]- 276.13536 163.9
[M+CH3COO]- 290.15101 198.8
[M+Na-2H]- 252.11183 154.9
[M]+ 231.13661 141.1
[M]- 231.13771 141.1
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