CID 3058681

1,2,3,3-tetramethyl-2-azabicyclo(2.2.2)octan-5-trans-ol p-methylbenzoate

Structural Information

Molecular Formula
C19H27NO2
SMILES
CC1=CC=C(C=C1)C(=O)O[C@@H]2C[C@@]3(CC[C@H]2C(N3C)(C)C)C
InChI
InChI=1S/C19H27NO2/c1-13-6-8-14(9-7-13)17(21)22-16-12-19(4)11-10-15(16)18(2,3)20(19)5/h6-9,15-16H,10-12H2,1-5H3/t15-,16-,19+/m1/s1
InChIKey
PJFNJQYJAJKSRY-MDZRGWNJSA-N
Compound name
[(1S,4S,5R)-1,2,3,3-tetramethyl-2-azabicyclo[2.2.2]octan-5-yl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.2042 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.21148 175.5
[M+Na]+ 324.19342 181.2
[M-H]- 300.19692 174.1
[M+NH4]+ 319.23802 197.9
[M+K]+ 340.16736 177.6
[M+H-H2O]+ 284.20146 167.7
[M+HCOO]- 346.20240 183.5
[M+CH3COO]- 360.21805 184.3
[M+Na-2H]- 322.17887 182.4
[M]+ 301.20365 179.0
[M]- 301.20475 179.0
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.