CID 6435679

Mandelic acid, alpha-(1-butenyl)-, 3-quinuclidinyl ester

Structural Information

Molecular Formula
C19H25NO3
SMILES
CC/C=C/C(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C19H25NO3/c1-2-3-11-19(22,16-7-5-4-6-8-16)18(21)23-17-14-20-12-9-15(17)10-13-20/h3-8,11,15,17,22H,2,9-10,12-14H2,1H3/b11-3+
InChIKey
UJIBIAPCIOGRFK-QDEBKDIKSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl (E)-2-hydroxy-2-phenylhex-3-enoate
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]+ 316.190716 176.7
[M+Na]+ 338.172658 177.5
[M-H]- 314.176164 172.4
[M+NH4]+ 333.217263 192.9
[M+K]+ 354.146598 173.7
[M+H-H2O]+ 298.180700 169.7
[M+HCOO]- 360.181641 182.3
[M+CH3COO]- 374.197291 207.6
[M+Na-2H]- 336.158106 184.8
[M]+ 315.18289142 177.0
[M]- 315.18398858 177.0
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.