CID 3048587

Nu-1195

Structural Information

Molecular Formula
C18H27NO3
SMILES
CCCC[N+]1(CCC(CC1)(C2=CC=CC=C2)OC(=O)CC)[O-]
InChI
InChI=1S/C18H27NO3/c1-3-5-13-19(21)14-11-18(12-15-19,22-17(20)4-2)16-9-7-6-8-10-16/h6-10H,3-5,11-15H2,1-2H3
InChIKey
HJESMIDEIMAGGY-UHFFFAOYSA-N
Compound name
(1-butyl-1-oxido-4-phenylpiperidin-1-ium-4-yl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.1991 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.206376 174.7
[M+Na]+ 328.188318 178.3
[M-H]- 304.191824 177.4
[M+NH4]+ 323.232923 190.9
[M+K]+ 344.162258 170.6
[M+H-H2O]+ 288.196360 171.8
[M+HCOO]- 350.197301 190.8
[M+CH3COO]- 364.212951 193.5
[M+Na-2H]- 326.173766 179.4
[M]+ 305.19855142 171.2
[M]- 305.19964858 171.2
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.