CID 3063955

Nu-858

Structural Information

Molecular Formula
C17H25NO2
SMILES
CCCCN1CCC(CC1)(C2=CC=CC=C2)OC(=O)C
InChI
InChI=1S/C17H25NO2/c1-3-4-12-18-13-10-17(11-14-18,20-15(2)19)16-8-6-5-7-9-16/h5-9H,3-4,10-14H2,1-2H3
InChIKey
GXPXXCMRVNSRPQ-UHFFFAOYSA-N
Compound name
(1-butyl-4-phenylpiperidin-4-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.18854 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.19582 167.9
[M+Na]+ 298.17776 172.0
[M-H]- 274.18126 171.9
[M+NH4]+ 293.22236 184.2
[M+K]+ 314.15170 169.2
[M+H-H2O]+ 258.18580 159.6
[M+HCOO]- 320.18674 185.3
[M+CH3COO]- 334.20239 198.7
[M+Na-2H]- 296.16321 170.5
[M]+ 275.18799 166.4
[M]- 275.18909 166.4
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