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]+ 316.190716 176.8
[M+Na]+ 338.172658 177.3
[M-H]- 314.176164 172.6
[M+NH4]+ 333.217263 192.9
[M+K]+ 354.146598 174.0
[M+H-H2O]+ 298.180700 170.2
[M+HCOO]- 360.181641 181.4
[M+CH3COO]- 374.197291 208.5
[M+Na-2H]- 336.158106 183.8
[M]+ 315.18289142 176.6
[M]- 315.18398858 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.