CID 90479721

Mandelic acid, alpha-(1-cyclopentenyl)-, 1-methyl-4-piperidyl ester

Structural Information

Molecular Formula
C19H25NO3
SMILES
CN1CCC(CC1)OC(=O)C(C2=CCCC2)(C3=CC=CC=C3)O
InChI
InChI=1S/C19H25NO3/c1-20-13-11-17(12-14-20)23-18(21)19(22,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-9,17,22H,5-6,10-14H2,1H3
InChIKey
IASMQVFEPVIFDD-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.18344 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.190716 176.2
[M+Na]+ 338.172658 178.3
[M-H]- 314.176164 181.8
[M+NH4]+ 333.217263 189.4
[M+K]+ 354.146598 174.9
[M+H-H2O]+ 298.180700 167.7
[M+HCOO]- 360.181641 190.7
[M+CH3COO]- 374.197291 201.3
[M+Na-2H]- 336.158106 176.1
[M]+ 315.18289142 170.9
[M]- 315.18398858 170.9
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.