CID 380376

Nsc665893

Structural Information

Molecular Formula
C19H25NO3
SMILES
CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=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/h3-7,12,14-15,22H,8-11,13H2,1-2H3
InChIKey
AUNUFXTZBUMSED-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]oct-2-en-2-ylmethyl 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

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 177.4
[M+Na]+ 338.17266 178.5
[M-H]- 314.17616 173.6
[M+NH4]+ 333.21726 193.6
[M+K]+ 354.14660 175.7
[M+H-H2O]+ 298.18070 170.6
[M+HCOO]- 360.18164 183.2
[M+CH3COO]- 374.19729 209.5
[M+Na-2H]- 336.15811 185.3
[M]+ 315.18289 179.3
[M]- 315.18399 179.3
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.