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]+ 306.20638 174.7
[M+Na]+ 328.18832 178.3
[M-H]- 304.19182 177.4
[M+NH4]+ 323.23292 190.9
[M+K]+ 344.16226 170.6
[M+H-H2O]+ 288.19636 171.8
[M+HCOO]- 350.19730 190.8
[M+CH3COO]- 364.21295 193.5
[M+Na-2H]- 326.17377 179.4
[M]+ 305.19855 171.2
[M]- 305.19965 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.