CID 205266

17713-07-4

Structural Information

Molecular Formula
C20H27NO2
SMILES
CN1CC23CCCCC2(C1)CC(CC3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C20H27NO2/c1-21-14-19-10-5-6-11-20(19,15-21)13-17(9-12-19)23-18(22)16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3
InChIKey
UNXVMJFPLJBGKD-UHFFFAOYSA-N
Compound name
(12-methyl-12-azatricyclo[4.4.3.01,6]tridecan-3-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.2042 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.211476 179.3
[M+Na]+ 336.193418 182.2
[M-H]- 312.196924 186.0
[M+NH4]+ 331.238023 198.1
[M+K]+ 352.167358 178.1
[M+H-H2O]+ 296.201460 169.6
[M+HCOO]- 358.202401 192.3
[M+CH3COO]- 372.218051 188.0
[M+Na-2H]- 334.178866 179.5
[M]+ 313.20365142 172.0
[M]- 313.20474858 172.0
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.