CID 3005678

Nsc665892

Structural Information

Molecular Formula
C19H25NO3
SMILES
CC(C)C(C1=CC=CC=C1)(C(=O)O/C=C\2/CC3CCN2CC3)O
InChI
InChI=1S/C19H25NO3/c1-14(2)19(22,16-6-4-3-5-7-16)18(21)23-13-17-12-15-8-10-20(17)11-9-15/h3-7,13-15,22H,8-12H2,1-2H3/b17-13-
InChIKey
QFEXWEJQBDXMOT-LGMDPLHJSA-N
Compound name
[(Z)-1-azabicyclo[2.2.2]octan-2-ylidenemethyl] 2-hydroxy-3-methyl-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.18344 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 176.8
[M+Na]+ 338.17266 177.3
[M-H]- 314.17616 172.6
[M+NH4]+ 333.21726 192.9
[M+K]+ 354.14660 174.0
[M+H-H2O]+ 298.18070 170.2
[M+HCOO]- 360.18164 181.4
[M+CH3COO]- 374.19729 208.5
[M+Na-2H]- 336.15811 183.8
[M]+ 315.18289 176.6
[M]- 315.18399 176.6
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.