CID 3025126

1-(2-cyanoethyl)-1-phenacylpiperidinium bromide

Structural Information

Molecular Formula
C16H21N2O
SMILES
C1CC[N+](CC1)(CCC#N)CC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H21N2O/c17-10-7-13-18(11-5-2-6-12-18)14-16(19)15-8-3-1-4-9-15/h1,3-4,8-9H,2,5-7,11-14H2/q+1
InChIKey
RJWBMLVHWRTEQJ-UHFFFAOYSA-N
Compound name
3-(1-phenacylpiperidin-1-ium-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.16537 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.17265 163.8
[M+Na]+ 280.15459 170.2
[M-H]- 256.15809 166.9
[M+NH4]+ 275.19919 178.5
[M+K]+ 296.12853 159.0
[M+H-H2O]+ 240.16263 151.7
[M+HCOO]- 302.16357 177.7
[M+CH3COO]- 316.17922 199.3
[M+Na-2H]- 278.14004 169.0
[M]+ 257.16482 153.8
[M]- 257.16592 153.8
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

No patent data available for this compound.