CID 91910149

4-{[4-(pyrrolidin-3-yl)piperidin-1-yl]methyl}benzonitrile dihydrochloride

Structural Information

Molecular Formula
C17H23N3
SMILES
C1CNCC1C2CCN(CC2)CC3=CC=C(C=C3)C#N
InChI
InChI=1S/C17H23N3/c18-11-14-1-3-15(4-2-14)13-20-9-6-16(7-10-20)17-5-8-19-12-17/h1-4,16-17,19H,5-10,12-13H2
InChIKey
NQUCPOLKPQGXRI-UHFFFAOYSA-N
Compound name
4-[(4-pyrrolidin-3-ylpiperidin-1-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

269.1892 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.19648 164.0
[M+Na]+ 292.17842 169.8
[M-H]- 268.18192 166.3
[M+NH4]+ 287.22302 176.2
[M+K]+ 308.15236 161.7
[M+H-H2O]+ 252.18646 147.7
[M+HCOO]- 314.18740 175.1
[M+CH3COO]- 328.20305 171.4
[M+Na-2H]- 290.16387 163.2
[M]+ 269.18865 150.6
[M]- 269.18975 150.6
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.