CID 6435678

1-methyl-4-piperidyl phenyl(1-cis-butenyl)glycolate

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]+ 304.19072 174.6
[M+Na]+ 326.17266 177.5
[M-H]- 302.17616 177.0
[M+NH4]+ 321.21726 187.0
[M+K]+ 342.14660 173.8
[M+H-H2O]+ 286.18070 166.4
[M+HCOO]- 348.18164 188.9
[M+CH3COO]- 362.19729 200.7
[M+Na-2H]- 324.15811 176.2
[M]+ 303.18289 171.5
[M]- 303.18399 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.