CID 6435678

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

Structural Information

Molecular Formula
C18H25NO3
SMILES
CC/C=C\C(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C18H25NO3/c1-3-4-12-18(21,15-8-6-5-7-9-15)17(20)22-16-10-13-19(2)14-11-16/h4-9,12,16,21H,3,10-11,13-14H2,1-2H3/b12-4-
InChIKey
LIJBQSZNKCOTGH-QCDXTXTGSA-N
Compound name
(1-methylpiperidin-4-yl) (Z)-2-hydroxy-2-phenylhex-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.18344 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.190716 174.6
[M+Na]+ 326.172658 177.5
[M-H]- 302.176164 177.0
[M+NH4]+ 321.217263 187.0
[M+K]+ 342.146598 173.8
[M+H-H2O]+ 286.180700 166.4
[M+HCOO]- 348.181641 188.9
[M+CH3COO]- 362.197291 200.7
[M+Na-2H]- 324.158106 176.2
[M]+ 303.18289142 171.5
[M]- 303.18398858 171.5
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.