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 172.9
[M+Na]+ 324.19342 184.7
[M+NH4]+ 319.23802 185.6
[M+K]+ 340.16736 173.0
[M-H]- 300.19692 172.9
[M+Na-2H]- 322.17887 174.5
[M]+ 301.20365 175.0
[M]- 301.20475 175.0
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.