CID 6072217

Mandelic acid, alpha-propenyl-, 1-methyl-4-piperidyl ester

Structural Information

Molecular Formula
C17H23NO3
SMILES
C/C=C/C(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C17H23NO3/c1-3-11-17(20,14-7-5-4-6-8-14)16(19)21-15-9-12-18(2)13-10-15/h3-8,11,15,20H,9-10,12-13H2,1-2H3/b11-3+
InChIKey
IHXKWUOCAVXMOP-QDEBKDIKSA-N
Compound name
(1-methylpiperidin-4-yl) (E)-2-hydroxy-2-phenylpent-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.1678 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.175076 170.1
[M+Na]+ 312.157018 173.5
[M-H]- 288.160524 172.7
[M+NH4]+ 307.201623 183.1
[M+K]+ 328.130958 170.0
[M+H-H2O]+ 272.165060 162.2
[M+HCOO]- 334.166001 184.8
[M+CH3COO]- 348.181651 197.7
[M+Na-2H]- 310.142466 172.2
[M]+ 289.16725142 166.6
[M]- 289.16834858 166.6
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.