CID 580040

Beta-alanine, n,n-diethyl-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, dihydrochloride, exo-

Structural Information

Molecular Formula
C15H28N2O2
SMILES
CCN(CC)CCC(=O)OC1CC2CCC(C1)N2C
InChI
InChI=1S/C15H28N2O2/c1-4-17(5-2)9-8-15(18)19-14-10-12-6-7-13(11-14)16(12)3/h12-14H,4-11H2,1-3H3
InChIKey
VFRSYAZEERKDHH-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(diethylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.2151 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.22238 168.3
[M+Na]+ 291.20432 171.6
[M-H]- 267.20782 169.7
[M+NH4]+ 286.24892 187.2
[M+K]+ 307.17826 170.5
[M+H-H2O]+ 251.21236 161.3
[M+HCOO]- 313.21330 185.1
[M+CH3COO]- 327.22895 206.1
[M+Na-2H]- 289.18977 168.0
[M]+ 268.21455 169.2
[M]- 268.21565 169.2
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.