CID 45238

63916-76-7

Structural Information

Molecular Formula
C18H27NO2
SMILES
CC1CCN(CC1)CC(C)C(C)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H27NO2/c1-14-9-11-19(12-10-14)13-15(2)16(3)21-18(20)17-7-5-4-6-8-17/h4-8,14-16H,9-13H2,1-3H3
InChIKey
QJUNWBNYYHDGAM-UHFFFAOYSA-N
Compound name
[3-methyl-4-(4-methylpiperidin-1-yl)butan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.2042 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.21148 172.3
[M+Na]+ 312.19342 174.4
[M-H]- 288.19692 175.9
[M+NH4]+ 307.23802 185.8
[M+K]+ 328.16736 172.0
[M+H-H2O]+ 272.20146 163.5
[M+HCOO]- 334.20240 187.3
[M+CH3COO]- 348.21805 203.9
[M+Na-2H]- 310.17887 170.9
[M]+ 289.20365 169.6
[M]- 289.20475 169.6
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.